 Entering Gaussian System, Link 0=g09
 Input=val_SS_Trans_Neu_CuCl_2.com
 Output=val_SS_Trans_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-26753.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     26755.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
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 This software is provided under written license and may be
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 4-Aug-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Wed Aug  4 10:22:10 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------
 Val_SS_Trans_Neu_CuCl_2
 -----------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.75092   0.57398   0.70125 
 C                     3.99775   0.16069  -0.1157 
 C                     3.64245  -0.43277  -1.47462 
 H                     2.95626  -1.27097  -1.39983 
 H                     4.54222  -0.79352  -1.9609 
 H                     3.19571   0.31282  -2.12813 
 C                     5.01254   1.28973  -0.24673 
 H                     5.25253   1.72124   0.72004 
 H                     4.65569   2.08243  -0.89412 
 H                     5.92851   0.89587  -0.67458 
 C                     1.82781   1.49295  -0.05977 
 O                     0.73111   1.14135  -0.44893 
 N                     1.95416  -0.60198   1.10285 
 H                     2.48686  -1.45017   0.98888 
 H                     1.73252  -0.54735   2.0859 
 Cu                    0.18649  -0.78563   0.11146 
 H                    -4.44304  -0.38379  -0.01243 
 H                    -3.743    -1.01585  -2.29904 
 H                    -3.58971   0.68436  -2.73793 
 C                    -4.1076   -0.01685  -2.08733 
 C                    -3.95722   0.37668  -0.61995 
 H                    -4.21735   2.48235  -1.02521 
 C                    -4.65422   1.71649  -0.38836 
 H                    -4.58907   2.04846   0.63858 
 O                    -3.16599   0.84583   2.05186 
 C                    -2.47228   0.44452  -0.2016 
 H                    -5.15833   0.00392  -2.35587 
 N                    -1.60186  -0.57367  -0.8173 
 C                    -2.21465   0.37097   1.29484 
 O                    -1.18521  -0.07043   1.74748 
 H                    -2.90599   0.79191   2.97494 
 H                    -5.70433   1.63055  -0.64794 
 Cl                    0.22122  -3.06702  -0.0109 
 H                     4.45898  -0.61602   0.49064 
 H                     3.08731   1.11235   1.57966 
 O                     2.29291   2.6863   -0.26914 
 H                     1.66181   3.21301  -0.76762 
 H                    -2.07271   1.4114   -0.50301 
 H                    -2.03815  -1.484    -0.78687 
 H                    -1.46751  -0.35933  -1.79335 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Wed Aug  4 10:22:10 2021, MaxMem=  4294967296 cpu:         4.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5469         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5086         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4761         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0838         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5248         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5237         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.088          calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0858         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0845         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0875         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0856         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.0839         calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.085          calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2157         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.2978         calculate D2E/DX2 analytically  !
 ! R16   R(12,16)                2.0794         calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.0081         calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0092         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.035          calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                2.0263         calculate D2E/DX2 analytically  !
 ! R21   R(16,33)                2.2849         calculate D2E/DX2 analytically  !
 ! R22   R(17,21)                1.0878         calculate D2E/DX2 analytically  !
 ! R23   R(18,20)                1.0843         calculate D2E/DX2 analytically  !
 ! R24   R(19,20)                1.0877         calculate D2E/DX2 analytically  !
 ! R25   R(20,21)                1.5267         calculate D2E/DX2 analytically  !
 ! R26   R(20,27)                1.0847         calculate D2E/DX2 analytically  !
 ! R27   R(21,23)                1.5279         calculate D2E/DX2 analytically  !
 ! R28   R(21,26)                1.5442         calculate D2E/DX2 analytically  !
 ! R29   R(22,23)                1.0877         calculate D2E/DX2 analytically  !
 ! R30   R(23,24)                1.0812         calculate D2E/DX2 analytically  !
 ! R31   R(23,32)                1.0851         calculate D2E/DX2 analytically  !
 ! R32   R(25,29)                1.3052         calculate D2E/DX2 analytically  !
 ! R33   R(25,31)                0.9605         calculate D2E/DX2 analytically  !
 ! R34   R(26,28)                1.4743         calculate D2E/DX2 analytically  !
 ! R35   R(26,29)                1.5202         calculate D2E/DX2 analytically  !
 ! R36   R(26,38)                1.0887         calculate D2E/DX2 analytically  !
 ! R37   R(28,39)                1.0099         calculate D2E/DX2 analytically  !
 ! R38   R(28,40)                1.0083         calculate D2E/DX2 analytically  !
 ! R39   R(29,30)                1.2081         calculate D2E/DX2 analytically  !
 ! R40   R(36,37)                0.9613         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             112.9267         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             111.4632         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             108.0951         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            106.9929         calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            107.2286         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            110.0449         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              112.758          calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              112.5977         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.7754         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.5268         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             108.5186         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             107.132          calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              112.7249         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.6179         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              111.3737         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.361          calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              108.1221         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              107.4239         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              111.4193         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.9632         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.0975         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.3007         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.9897         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.9323         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            122.5022         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            114.9758         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           122.5219         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,16)           114.7108         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            110.7513         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            109.9031         calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            114.0921         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           105.7674         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           109.1482         calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           106.7774         calculate D2E/DX2 analytically  !
 ! A35   A(12,16,13)            79.6394         calculate D2E/DX2 analytically  !
 ! A36   A(12,16,28)            90.6127         calculate D2E/DX2 analytically  !
 ! A37   A(12,16,33)           155.0738         calculate D2E/DX2 analytically  !
 ! A38   A(13,16,33)            95.9114         calculate D2E/DX2 analytically  !
 ! A39   A(28,16,33)            95.3542         calculate D2E/DX2 analytically  !
 ! A40   A(18,20,19)           108.4848         calculate D2E/DX2 analytically  !
 ! A41   A(18,20,21)           113.0806         calculate D2E/DX2 analytically  !
 ! A42   A(18,20,27)           107.1589         calculate D2E/DX2 analytically  !
 ! A43   A(19,20,21)           111.2118         calculate D2E/DX2 analytically  !
 ! A44   A(19,20,27)           107.5051         calculate D2E/DX2 analytically  !
 ! A45   A(21,20,27)           109.1742         calculate D2E/DX2 analytically  !
 ! A46   A(17,21,20)           108.2153         calculate D2E/DX2 analytically  !
 ! A47   A(17,21,23)           108.9428         calculate D2E/DX2 analytically  !
 ! A48   A(17,21,26)           107.9902         calculate D2E/DX2 analytically  !
 ! A49   A(20,21,23)           109.0741         calculate D2E/DX2 analytically  !
 ! A50   A(20,21,26)           111.4962         calculate D2E/DX2 analytically  !
 ! A51   A(23,21,26)           111.0433         calculate D2E/DX2 analytically  !
 ! A52   A(21,23,22)           110.2105         calculate D2E/DX2 analytically  !
 ! A53   A(21,23,24)           112.6878         calculate D2E/DX2 analytically  !
 ! A54   A(21,23,32)           109.6177         calculate D2E/DX2 analytically  !
 ! A55   A(22,23,24)           108.4052         calculate D2E/DX2 analytically  !
 ! A56   A(22,23,32)           107.722          calculate D2E/DX2 analytically  !
 ! A57   A(24,23,32)           108.0497         calculate D2E/DX2 analytically  !
 ! A58   A(29,25,31)           109.8565         calculate D2E/DX2 analytically  !
 ! A59   A(21,26,28)           115.104          calculate D2E/DX2 analytically  !
 ! A60   A(21,26,29)           115.3095         calculate D2E/DX2 analytically  !
 ! A61   A(21,26,38)           108.4768         calculate D2E/DX2 analytically  !
 ! A62   A(28,26,29)           106.1186         calculate D2E/DX2 analytically  !
 ! A63   A(28,26,38)           106.3222         calculate D2E/DX2 analytically  !
 ! A64   A(29,26,38)           104.6717         calculate D2E/DX2 analytically  !
 ! A65   A(16,28,26)           113.6978         calculate D2E/DX2 analytically  !
 ! A66   A(16,28,39)           105.8534         calculate D2E/DX2 analytically  !
 ! A67   A(16,28,40)           110.3859         calculate D2E/DX2 analytically  !
 ! A68   A(26,28,39)           110.7865         calculate D2E/DX2 analytically  !
 ! A69   A(26,28,40)           109.6414         calculate D2E/DX2 analytically  !
 ! A70   A(39,28,40)           106.1607         calculate D2E/DX2 analytically  !
 ! A71   A(25,29,26)           115.4542         calculate D2E/DX2 analytically  !
 ! A72   A(25,29,30)           122.4597         calculate D2E/DX2 analytically  !
 ! A73   A(26,29,30)           122.0663         calculate D2E/DX2 analytically  !
 ! A74   A(11,36,37)           110.6208         calculate D2E/DX2 analytically  !
 ! A75   L(13,16,28,12,-1)     170.2521         calculate D2E/DX2 analytically  !
 ! A76   L(13,16,28,12,-2)     185.8128         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -53.4512         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            73.8213         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)         -170.6755         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)            67.0304         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)          -165.6971         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)          -50.1939         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)          -171.91           calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           -44.6376         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)           70.8657         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)          110.4593         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)          -69.4638         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)         -12.5436         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)         167.5333         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)        -130.5782         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)          49.4988         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)           15.1322         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)          131.6338         calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)         -108.4865         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         139.0388         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)        -104.4596         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)          15.4201         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)        -104.7824         calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)          11.7192         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)         131.5989         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -54.9114         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -174.4311         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             66.8268         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)            177.2516         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             57.7319         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -61.0102         calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            59.4716         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -60.0481         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -178.7902         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             51.1886         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -70.271          calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           170.3258         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)            179.1116         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             57.652          calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -61.7511         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -62.2766         calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)           176.2638         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           56.8606         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,16)           3.3575         calculate D2E/DX2 analytically  !
 ! D44   D(36,11,12,16)       -176.7252         calculate D2E/DX2 analytically  !
 ! D45   D(1,11,36,37)         179.2024         calculate D2E/DX2 analytically  !
 ! D46   D(12,11,36,37)         -0.7207         calculate D2E/DX2 analytically  !
 ! D47   D(11,12,16,13)          4.782          calculate D2E/DX2 analytically  !
 ! D48   D(11,12,16,28)        178.9692         calculate D2E/DX2 analytically  !
 ! D49   D(11,12,16,33)        -76.8826         calculate D2E/DX2 analytically  !
 ! D50   D(1,13,16,12)         -11.6437         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,16,33)         143.5705         calculate D2E/DX2 analytically  !
 ! D52   D(14,13,16,12)       -136.1235         calculate D2E/DX2 analytically  !
 ! D53   D(14,13,16,33)         19.0907         calculate D2E/DX2 analytically  !
 ! D54   D(15,13,16,12)        109.9779         calculate D2E/DX2 analytically  !
 ! D55   D(15,13,16,33)        -94.8079         calculate D2E/DX2 analytically  !
 ! D56   D(1,13,28,26)         -75.0912         calculate D2E/DX2 analytically  !
 ! D57   D(1,13,28,39)         162.5593         calculate D2E/DX2 analytically  !
 ! D58   D(1,13,28,40)          45.2435         calculate D2E/DX2 analytically  !
 ! D59   D(14,13,28,26)        159.419          calculate D2E/DX2 analytically  !
 ! D60   D(14,13,28,39)         37.0695         calculate D2E/DX2 analytically  !
 ! D61   D(14,13,28,40)        -80.2463         calculate D2E/DX2 analytically  !
 ! D62   D(15,13,28,26)         43.3958         calculate D2E/DX2 analytically  !
 ! D63   D(15,13,28,39)        -78.9537         calculate D2E/DX2 analytically  !
 ! D64   D(15,13,28,40)        163.7305         calculate D2E/DX2 analytically  !
 ! D65   D(12,16,28,26)        -65.6767         calculate D2E/DX2 analytically  !
 ! D66   D(12,16,28,39)        172.4841         calculate D2E/DX2 analytically  !
 ! D67   D(12,16,28,40)         58.015          calculate D2E/DX2 analytically  !
 ! D68   D(33,16,28,26)        138.5568         calculate D2E/DX2 analytically  !
 ! D69   D(33,16,28,39)         16.7176         calculate D2E/DX2 analytically  !
 ! D70   D(33,16,28,40)        -97.7514         calculate D2E/DX2 analytically  !
 ! D71   D(18,20,21,17)        -54.5044         calculate D2E/DX2 analytically  !
 ! D72   D(18,20,21,23)       -172.8891         calculate D2E/DX2 analytically  !
 ! D73   D(18,20,21,26)         64.1195         calculate D2E/DX2 analytically  !
 ! D74   D(19,20,21,17)       -176.8534         calculate D2E/DX2 analytically  !
 ! D75   D(19,20,21,23)         64.7619         calculate D2E/DX2 analytically  !
 ! D76   D(19,20,21,26)        -58.2295         calculate D2E/DX2 analytically  !
 ! D77   D(27,20,21,17)         64.6857         calculate D2E/DX2 analytically  !
 ! D78   D(27,20,21,23)        -53.699          calculate D2E/DX2 analytically  !
 ! D79   D(27,20,21,26)       -176.6904         calculate D2E/DX2 analytically  !
 ! D80   D(17,21,23,22)       -177.0912         calculate D2E/DX2 analytically  !
 ! D81   D(17,21,23,24)         61.6723         calculate D2E/DX2 analytically  !
 ! D82   D(17,21,23,32)        -58.6944         calculate D2E/DX2 analytically  !
 ! D83   D(20,21,23,22)        -59.1634         calculate D2E/DX2 analytically  !
 ! D84   D(20,21,23,24)        179.6001         calculate D2E/DX2 analytically  !
 ! D85   D(20,21,23,32)         59.2334         calculate D2E/DX2 analytically  !
 ! D86   D(26,21,23,22)         64.0982         calculate D2E/DX2 analytically  !
 ! D87   D(26,21,23,24)        -57.1383         calculate D2E/DX2 analytically  !
 ! D88   D(26,21,23,32)       -177.505          calculate D2E/DX2 analytically  !
 ! D89   D(17,21,26,28)         82.197          calculate D2E/DX2 analytically  !
 ! D90   D(17,21,26,29)        -41.9074         calculate D2E/DX2 analytically  !
 ! D91   D(17,21,26,38)       -158.8707         calculate D2E/DX2 analytically  !
 ! D92   D(20,21,26,28)        -36.5613         calculate D2E/DX2 analytically  !
 ! D93   D(20,21,26,29)       -160.6657         calculate D2E/DX2 analytically  !
 ! D94   D(20,21,26,38)         82.371          calculate D2E/DX2 analytically  !
 ! D95   D(23,21,26,28)       -158.4207         calculate D2E/DX2 analytically  !
 ! D96   D(23,21,26,29)         77.4748         calculate D2E/DX2 analytically  !
 ! D97   D(23,21,26,38)        -39.4884         calculate D2E/DX2 analytically  !
 ! D98   D(31,25,29,26)       -177.7475         calculate D2E/DX2 analytically  !
 ! D99   D(31,25,29,30)          0.6631         calculate D2E/DX2 analytically  !
 ! D100  D(21,26,28,16)       -164.1766         calculate D2E/DX2 analytically  !
 ! D101  D(21,26,28,39)        -45.1171         calculate D2E/DX2 analytically  !
 ! D102  D(21,26,28,40)         71.728          calculate D2E/DX2 analytically  !
 ! D103  D(29,26,28,16)        -35.3609         calculate D2E/DX2 analytically  !
 ! D104  D(29,26,28,39)         83.6986         calculate D2E/DX2 analytically  !
 ! D105  D(29,26,28,40)       -159.4563         calculate D2E/DX2 analytically  !
 ! D106  D(38,26,28,16)         75.699          calculate D2E/DX2 analytically  !
 ! D107  D(38,26,28,39)       -165.2415         calculate D2E/DX2 analytically  !
 ! D108  D(38,26,28,40)        -48.3964         calculate D2E/DX2 analytically  !
 ! D109  D(21,26,29,25)        -29.3463         calculate D2E/DX2 analytically  !
 ! D110  D(21,26,29,30)        152.2363         calculate D2E/DX2 analytically  !
 ! D111  D(28,26,29,25)       -158.0415         calculate D2E/DX2 analytically  !
 ! D112  D(28,26,29,30)         23.5411         calculate D2E/DX2 analytically  !
 ! D113  D(38,26,29,25)         89.745          calculate D2E/DX2 analytically  !
 ! D114  D(38,26,29,30)        -88.6724         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    240 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 10:22:10 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.750921    0.573975    0.701246
      2          6           0        3.997748    0.160688   -0.115699
      3          6           0        3.642451   -0.432768   -1.474616
      4          1           0        2.956262   -1.270973   -1.399830
      5          1           0        4.542215   -0.793523   -1.960897
      6          1           0        3.195706    0.312820   -2.128127
      7          6           0        5.012536    1.289732   -0.246725
      8          1           0        5.252525    1.721237    0.720044
      9          1           0        4.655693    2.082431   -0.894121
     10          1           0        5.928515    0.895867   -0.674577
     11          6           0        1.827813    1.492948   -0.059774
     12          8           0        0.731106    1.141345   -0.448929
     13          7           0        1.954163   -0.601982    1.102847
     14          1           0        2.486864   -1.450170    0.988879
     15          1           0        1.732518   -0.547351    2.085898
     16         29           0        0.186494   -0.785630    0.111460
     17          1           0       -4.443035   -0.383785   -0.012432
     18          1           0       -3.743000   -1.015855   -2.299038
     19          1           0       -3.589707    0.684360   -2.737927
     20          6           0       -4.107603   -0.016853   -2.087334
     21          6           0       -3.957220    0.376678   -0.619948
     22          1           0       -4.217347    2.482350   -1.025212
     23          6           0       -4.654219    1.716490   -0.388355
     24          1           0       -4.589068    2.048461    0.638576
     25          8           0       -3.165992    0.845829    2.051855
     26          6           0       -2.472282    0.444516   -0.201596
     27          1           0       -5.158329    0.003915   -2.355872
     28          7           0       -1.601855   -0.573673   -0.817297
     29          6           0       -2.214650    0.370967    1.294835
     30          8           0       -1.185209   -0.070434    1.747479
     31          1           0       -2.905989    0.791910    2.974942
     32          1           0       -5.704331    1.630545   -0.647944
     33         17           0        0.221223   -3.067018   -0.010901
     34          1           0        4.458980   -0.616016    0.490642
     35          1           0        3.087306    1.112352    1.579662
     36          8           0        2.292911    2.686296   -0.269140
     37          1           0        1.661809    3.213006   -0.767616
     38          1           0       -2.072711    1.411401   -0.503010
     39          1           0       -2.038145   -1.484003   -0.786870
     40          1           0       -1.467507   -0.359334   -1.793352
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546862   0.000000
     3  C    2.557877   1.524822   0.000000
     4  H    2.803662   2.187085   1.085834   0.000000
     5  H    3.487949   2.147491   1.084522   1.748714   0.000000
     6  H    2.876002   2.171700   1.087455   1.759588   1.750728
     7  C    2.554576   1.523714   2.520289   3.480679   2.738529
     8  H    2.752197   2.169849   3.471111   4.326663   3.743795
     9  H    2.906681   2.175300   2.773060   3.793300   3.069528
    10  H    3.477586   2.140256   2.762503   3.749063   2.535840
    11  C    1.508573   2.546893   3.000512   3.272370   4.026189
    12  O    2.392585   3.426905   3.464938   3.416842   4.533686
    13  N    1.476137   2.498551   3.085817   2.777615   4.015125
    14  H    2.061461   2.469358   2.905047   2.440979   3.654700
    15  H    2.052262   3.237223   4.042058   3.764502   4.932702
    16  Cu   2.961868   3.933545   3.818873   3.192361   4.823591
    17  H    7.292437   8.458956   8.216779   7.580341   9.203212
    18  H    7.328047   8.128370   7.454163   6.764153   8.295092
    19  H    7.214129   8.044861   7.426173   6.961576   8.301570
    20  C    7.427288   8.343595   7.785355   7.207196   8.685537
    21  C    6.839856   7.973859   7.690296   7.149769   8.683773
    22  H    7.428278   8.585168   8.395016   8.104840   9.398765
    23  C    7.571570   8.794964   8.639098   8.238170   9.661649
    24  H    7.486887   8.824173   8.853247   8.491510   9.910321
    25  O    6.075188   7.515775   7.773397   7.340094   8.843422
    26  C    5.302238   6.476822   6.307152   5.817883   7.336965
    27  H    8.498657   9.427444   8.855565   8.269579   9.741276
    28  N    4.750761   5.690965   5.287217   4.647795   6.253459
    29  C    5.005043   6.373987   6.528513   6.057683   7.590194
    30  O    4.123468   5.512521   5.815452   5.338411   6.861363
    31  H    6.100641   7.590263   8.011271   7.600007   9.074792
    32  H    8.627163   9.827212   9.607444   9.164606  10.610922
    33  Cl   4.490362   4.969025   4.559225   3.554622   5.257588
    34  H    2.092343   1.087958   2.136010   2.502202   2.459366
    35  H    1.083799   2.146816   3.467592   3.817693   4.276059
    36  O    2.369245   3.051018   3.605966   4.168749   4.475550
    37  H    3.210639   3.898494   4.208855   4.709710   5.076705
    38  H    5.041720   6.210054   6.083425   5.769747   7.123508
    39  H    5.420786   6.291858   5.817840   5.036388   6.719839
    40  H    4.988910   5.740554   5.120416   4.533837   6.027715
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.791935   0.000000
     8  H    3.784999   1.085557   0.000000
     9  H    2.604968   1.083896   1.758465   0.000000
    10  H    3.149761   1.084991   1.755895   1.753913   0.000000
    11  C    2.746255   3.196671   3.519785   3.006747   4.189301
    12  O    3.095224   4.288770   4.705954   4.060323   5.208093
    13  N    3.580151   3.841038   4.052540   4.300258   4.604157
    14  H    3.650523   3.925914   4.216512   4.552887   4.485079
    15  H    4.542997   4.424310   4.404827   4.933682   5.225848
    16  Cu   3.908670   5.265558   5.685018   5.404693   6.034575
    17  H    7.956870   9.605383   9.948443   9.468181  10.471151
    18  H    7.066840   9.283702   9.875525   9.061524   9.991584
    19  H    6.822883   8.976143   9.550798   8.563927   9.741596
    20  C    7.310860   9.395315   9.925438   9.089890  10.176080
    21  C    7.310474   9.023829   9.403341   8.784477   9.899510
    22  H    7.802348   9.339118   9.659383   8.883015  10.275134
    23  C    8.162011   9.677207   9.968558   9.330818  10.618362
    24  H    8.442144   9.672137   9.847368   9.371015  10.661726
    25  O    7.630698   8.506988   8.568050   8.449066   9.494524
    26  C    5.987901   7.532525   7.883659   7.346454   8.426198
    27  H    8.362846  10.466533  10.990739  10.137651  11.249020
    28  N    5.051805   6.895506   7.390031   6.798360   7.673747
    29  C    6.402500   7.446661   7.610014   7.410955   8.394358
    30  O    5.861708   6.651236   6.760926   6.762323   7.576619
    31  H    7.968784   8.563294   8.515255   8.591515   9.559198
    32  H    9.118004  10.729789  11.042296  10.372796  11.656053
    33  Cl   4.975289   6.480244   6.983958   6.852841   6.979836
    34  H    3.052302   2.117076   2.478929   3.039388   2.408954
    35  H    3.794562   2.659636   2.407874   3.085530   3.633308
    36  O    3.147103   3.057328   3.266365   2.517537   4.072792
    37  H    3.551747   3.898420   4.163142   3.202740   4.856189
    38  H    5.621753   7.090925   7.433098   6.773084   8.019653
    39  H    5.693921   7.595885   8.105444   7.585408   8.315291
    40  H    4.723285   6.863121   7.470259   6.653150   7.584743
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215661   0.000000
    13  N    2.399246   2.634970   0.000000
    14  H    3.193112   3.444696   1.008059   0.000000
    15  H    2.962399   3.206223   1.009208   1.608593   0.000000
    16  Cu   2.813391   2.079392   2.035001   2.550133   2.519002
    17  H    6.545831   5.411865   6.497353   7.082606   6.524354
    18  H    6.507100   5.300381   6.648442   7.057637   7.030537
    19  H    6.097199   4.910985   6.865910   7.441103   7.287831
    20  C    6.451330   5.238215   6.874928   7.416500   7.197521
    21  C    5.918316   4.753353   6.234601   6.888535   6.367774
    22  H    6.201205   5.159223   7.220061   8.029179   7.366070
    23  C    6.494203   5.416289   7.160287   7.932186   7.213689
    24  H    6.478630   5.505432   7.074904   7.901389   6.985373
    25  O    5.460387   4.639895   5.404883   6.193247   5.092888
    26  C    4.428334   3.287619   4.731823   5.440606   4.888432
    27  H    7.503030   6.294094   7.932048   8.470578   8.216872
    28  N    4.075216   2.918851   4.041413   4.555013   4.421230
    29  C    4.408550   3.508799   4.285148   5.051176   4.129071
    30  O    3.845599   3.156720   3.248654   3.995406   2.975753
    31  H    5.666554   5.007340   5.391544   6.168811   4.909151
    32  H    7.556326   6.457072   8.167128   8.903127   8.217289
    33  Cl   4.834957   4.261710   3.212463   2.957514   3.609612
    34  H    3.416684   4.227074   2.578585   2.198475   3.159613
    35  H    2.102124   3.109293   2.109575   2.697420   2.201440
    36  O    1.297779   2.204185   3.579088   4.327884   4.039396
    37  H    1.867404   2.293371   4.258901   5.050861   4.720998
    38  H    3.926474   2.817312   4.779979   5.586058   5.001892
    39  H    4.933208   3.830849   4.504166   4.861084   4.831978
    40  H    4.158771   2.982182   4.489396   4.956590   5.032305
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.648588   0.000000
    18  H    4.615672   2.473485   0.000000
    19  H    4.953743   3.049168   1.762627   0.000000
    20  C    4.885180   2.133629   1.084324   1.087744   0.000000
    21  C    4.365350   1.087840   2.191890   2.171536   1.526664
    22  H    5.600494   3.048178   3.753009   2.561268   2.717750
    23  C    5.472013   2.144078   3.456405   2.778303   2.487930
    24  H    5.578164   2.522094   4.328445   3.776277   3.453681
    25  O    4.203089   2.721042   4.767502   4.811197   4.331713
    26  C    2.946244   2.146097   2.854237   2.781931   2.538335
    27  H    5.939549   2.480659   1.745370   1.752012   1.084698
    28  N    2.026255   2.959082   2.641133   3.036943   2.863881
    29  C    2.916091   2.691523   4.144279   4.272255   3.895220
    30  O    2.251584   3.716034   4.879592   5.144919   4.821727
    31  H    4.500179   3.559378   5.637683   5.754642   5.265417
    32  H    6.412208   2.460136   3.684612   3.120085   2.708377
    33  Cl   2.284931   5.380989   5.015766   6.002724   5.688041
    34  H    4.292631   8.919242   8.672639   8.769036   8.966120
    35  H    3.764660   7.840869   8.137976   7.962867   8.154059
    36  O    4.078740   7.407042   7.366046   6.686393   7.181882
    37  H    4.351829   7.125751   7.031392   6.152609   6.742385
    38  H    3.210689   3.013602   3.450674   2.797270   2.948012
    39  H    2.498748   2.755672   2.326445   3.303902   2.850683
    40  H    2.558468   3.467858   2.421695   2.546616   2.678400
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160037   0.000000
    23  C    1.527920   1.087651   0.000000
    24  H    2.185857   1.759155   1.081220   0.000000
    25  O    2.825717   3.640314   2.987891   2.338552   0.000000
    26  C    1.544235   2.806486   2.532518   2.785554   2.391721
    27  H    2.143606   2.966268   2.656720   3.670279   4.909815
    28  N    2.547520   4.027816   3.840021   4.233036   3.562800
    29  C    2.589011   3.721740   3.255005   2.980356   1.305230
    30  O    3.672692   4.837187   4.448473   4.160005   2.203562
    31  H    3.768387   4.536351   3.901656   3.141700   0.960520
    32  H    2.150666   1.754715   1.085131   1.753168   3.787857
    33  Cl   5.448795   7.178107   6.840640   7.051868   5.571226
    34  H    8.547004   9.336827   9.447942   9.433371   7.919253
    35  H    7.416525   7.875292   8.010573   7.790293   6.276762
    36  O    6.672446   6.557187   7.015508   6.970826   6.210794
    37  H    6.296034   5.929982   6.501970   6.512066   6.071294
    38  H    2.153068   2.453383   2.602001   2.835686   2.835925
    39  H    2.678217   4.531852   4.152808   4.584474   3.841681
    40  H    2.849081   4.028254   4.054404   4.632051   4.372972
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471294   0.000000
    28  N    1.474259   3.917822   0.000000
    29  C    1.520227   4.704002   2.393525   0.000000
    30  O    2.391783   5.712154   2.646681   1.208085   0.000000
    31  H    3.224776   5.840509   4.236350   1.864913   2.282846
    32  H    3.471604   2.420963   4.660211   4.187935   5.390162
    33  Cl   4.429696   6.623375   3.192281   4.411141   3.748262
    34  H    7.046014  10.048860   6.200501   6.793983   5.808112
    35  H    5.876045   9.203671   5.529586   5.361111   4.436387
    36  O    5.266612   8.189664   5.108530   5.303289   4.874796
    37  H    5.007557   7.702928   4.999291   5.230471   5.021174
    38  H    1.088749   3.864603   2.064219   2.082041   2.836934
    39  H    2.061603   3.796211   1.009938   2.793844   3.024666
    40  H    2.046811   3.751073   1.008303   3.260132   3.563796
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.653958   0.000000
    33  Cl   5.795346   7.588485   0.000000
    34  H    7.899163  10.470736   4.921132   0.000000
    35  H    6.161905   9.084252   5.311446   2.460632   0.000000
    36  O    6.414151   8.075517   6.120392   4.021739   2.554688
    37  H    6.382259   7.535152   6.487419   4.905995   3.457528
    38  H    3.629638   3.641112   5.055743   6.910915   5.572498
    39  H    4.481536   4.812549   2.865800   6.678179   6.213838
    40  H    5.111871   4.818948   3.655201   6.356553   5.855716
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961349   0.000000
    38  H    4.553977   4.154809   0.000000
    39  H    6.034690   5.979291   2.909491   0.000000
    40  H    5.073443   4.858638   2.273050   1.613541   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.750921   -0.573975    0.701246
      2          6           0       -3.997748   -0.160688   -0.115699
      3          6           0       -3.642451    0.432768   -1.474616
      4          1           0       -2.956262    1.270973   -1.399830
      5          1           0       -4.542215    0.793523   -1.960897
      6          1           0       -3.195706   -0.312820   -2.128127
      7          6           0       -5.012536   -1.289732   -0.246725
      8          1           0       -5.252525   -1.721237    0.720044
      9          1           0       -4.655693   -2.082431   -0.894121
     10          1           0       -5.928515   -0.895867   -0.674577
     11          6           0       -1.827813   -1.492948   -0.059774
     12          8           0       -0.731106   -1.141345   -0.448929
     13          7           0       -1.954163    0.601982    1.102847
     14          1           0       -2.486864    1.450170    0.988879
     15          1           0       -1.732518    0.547351    2.085898
     16         29           0       -0.186494    0.785630    0.111460
     17          1           0        4.443035    0.383785   -0.012432
     18          1           0        3.743000    1.015855   -2.299038
     19          1           0        3.589707   -0.684360   -2.737927
     20          6           0        4.107603    0.016853   -2.087334
     21          6           0        3.957220   -0.376678   -0.619948
     22          1           0        4.217347   -2.482350   -1.025212
     23          6           0        4.654219   -1.716490   -0.388355
     24          1           0        4.589068   -2.048461    0.638576
     25          8           0        3.165992   -0.845829    2.051855
     26          6           0        2.472282   -0.444516   -0.201596
     27          1           0        5.158329   -0.003915   -2.355872
     28          7           0        1.601855    0.573673   -0.817297
     29          6           0        2.214650   -0.370967    1.294835
     30          8           0        1.185209    0.070434    1.747479
     31          1           0        2.905989   -0.791910    2.974942
     32          1           0        5.704331   -1.630545   -0.647944
     33         17           0       -0.221223    3.067018   -0.010901
     34          1           0       -4.458980    0.616016    0.490642
     35          1           0       -3.087306   -1.112352    1.579662
     36          8           0       -2.292911   -2.686296   -0.269140
     37          1           0       -1.661809   -3.213006   -0.767616
     38          1           0        2.072711   -1.411401   -0.503010
     39          1           0        2.038145    1.484003   -0.786870
     40          1           0        1.467507    0.359334   -1.793352
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5172150      0.1958639      0.1724917
 Leave Link  202 at Wed Aug  4 10:22:10 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2168.6011131577 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2741
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.25D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     174
 GePol: Fraction of low-weight points (<1% of avg)   =       6.35%
 GePol: Cavity surface area                          =    367.495 Ang**2
 GePol: Cavity volume                                =    399.520 Ang**3
 Leave Link  301 at Wed Aug  4 10:22:10 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.05D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   599   599   599   599   599 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 10:22:11 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 10:22:12 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75698314598    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Wed Aug  4 10:22:16 2021, MaxMem=  4294967296 cpu:        67.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22539243.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   2731.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.64D-15 for   2478    421.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2731.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.38D-09 for   2499   2477.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.33D-15 for    803.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.14D-15 for   1840    605.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    147.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.66D-16 for   2721   2643.
 E= -2903.64609255471    
 DIIS: error= 7.90D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.64609255471     IErMin= 1 ErrMin= 7.90D-02
 ErrMax= 7.90D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D+01 BMatP= 1.50D+01
 IDIUse=3 WtCom= 2.10D-01 WtEn= 7.90D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.061 Goal=   None    Shift=    0.000
 Gap=     0.449 Goal=   None    Shift=    0.000
 GapD=    0.449 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=3.24D-02 MaxDP=7.63D+00              OVMax= 6.48D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.36D-02    CP:  1.26D+00
 E= -2904.03095436967     Delta-E=       -0.384861814963 Rises=F Damp=T
 DIIS: error= 5.36D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2904.03095436967     IErMin= 2 ErrMin= 5.36D-02
 ErrMax= 5.36D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D+00 BMatP= 1.50D+01
 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01
 Coeff-Com:  0.286D+00 0.714D+00
 Coeff-En:   0.366D+00 0.634D+00
 Coeff:      0.329D+00 0.671D+00
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.006 Goal=   None    Shift=    0.000
 RMSDP=1.27D-02 MaxDP=3.62D+00 DE=-3.85D-01 OVMax= 6.86D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.97D-03    CP:  1.03D+00  3.63D-01
 E= -2905.04168085215     Delta-E=       -1.010726482478 Rises=F Damp=F
 DIIS: error= 6.83D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.04168085215     IErMin= 3 ErrMin= 6.83D-03
 ErrMax= 6.83D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-01 BMatP= 4.23D+00
 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.83D-02
 Coeff-Com:  0.738D-01 0.105D+00 0.821D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.687D-01 0.982D-01 0.833D+00
 Gap=     0.362 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.18D-03 MaxDP=6.00D-01 DE=-1.01D+00 OVMax= 6.13D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.81D-03    CP:  1.02D+00  3.28D-01  7.22D-01
 E= -2905.08148798168     Delta-E=       -0.039807129526 Rises=F Damp=F
 DIIS: error= 4.06D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.08148798168     IErMin= 4 ErrMin= 4.06D-03
 ErrMax= 4.06D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 2.94D-01
 IDIUse=3 WtCom= 9.59D-01 WtEn= 4.06D-02
 Coeff-Com: -0.125D-02 0.122D-01 0.385D+00 0.604D+00
 Coeff-En:   0.000D+00 0.000D+00 0.218D+00 0.782D+00
 Coeff:     -0.120D-02 0.117D-01 0.378D+00 0.611D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=9.12D-04 MaxDP=1.93D-01 DE=-3.98D-02 OVMax= 2.39D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.00D-04    CP:  1.02D+00  3.28D-01  8.36D-01  8.19D-01
 E= -2905.10380866908     Delta-E=       -0.022320687400 Rises=F Damp=F
 DIIS: error= 2.49D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10380866908     IErMin= 5 ErrMin= 2.49D-03
 ErrMax= 2.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-03 BMatP= 1.28D-01
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02
 Coeff-Com: -0.922D-02 0.142D-01 0.110D+00 0.245D+00 0.640D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.899D-02 0.139D-01 0.107D+00 0.239D+00 0.649D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.23D-04 MaxDP=3.80D-02 DE=-2.23D-02 OVMax= 7.60D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.33D-04    CP:  1.02D+00  3.42D-01  8.27D-01  8.15D-01  8.50D-01
 E= -2905.10525140571     Delta-E=       -0.001442736635 Rises=F Damp=F
 DIIS: error= 6.93D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10525140571     IErMin= 6 ErrMin= 6.93D-04
 ErrMax= 6.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-03 BMatP= 9.39D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.93D-03
 Coeff-Com: -0.626D-02 0.925D-02-0.708D-02 0.175D-01 0.291D+00 0.696D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.621D-02 0.919D-02-0.703D-02 0.174D-01 0.289D+00 0.698D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.02D-04 MaxDP=4.15D-02 DE=-1.44D-03 OVMax= 9.08D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.88D-05    CP:  1.02D+00  3.50D-01  8.27D-01  8.42D-01  9.57D-01
                    CP:  9.09D-01
 E= -2905.10563536184     Delta-E=       -0.000383956130 Rises=F Damp=F
 DIIS: error= 3.87D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10563536184     IErMin= 7 ErrMin= 3.87D-04
 ErrMax= 3.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-04 BMatP= 1.52D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.87D-03
 Coeff-Com: -0.744D-03 0.853D-03-0.196D-01-0.378D-01-0.654D-01 0.139D+00
 Coeff-Com:  0.984D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.741D-03 0.850D-03-0.195D-01-0.377D-01-0.652D-01 0.139D+00
 Coeff:      0.984D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.26D-04 MaxDP=2.83D-02 DE=-3.84D-04 OVMax= 8.24D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.78D-05    CP:  1.02D+00  3.56D-01  8.27D-01  8.48D-01  1.01D+00
                    CP:  1.05D+00  1.27D+00
 E= -2905.10573819501     Delta-E=       -0.000102833172 Rises=F Damp=F
 DIIS: error= 2.00D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10573819501     IErMin= 8 ErrMin= 2.00D-04
 ErrMax= 2.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-05 BMatP= 1.75D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
 Coeff-Com:  0.729D-03-0.109D-02-0.454D-02-0.148D-01-0.809D-01-0.859D-01
 Coeff-Com:  0.382D+00 0.804D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.727D-03-0.109D-02-0.453D-02-0.148D-01-0.808D-01-0.857D-01
 Coeff:      0.381D+00 0.805D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.82D-05 MaxDP=4.97D-03 DE=-1.03D-04 OVMax= 4.06D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.06D-05    CP:  1.02D+00  3.57D-01  8.26D-01  8.46D-01  1.00D+00
                    CP:  1.12D+00  1.38D+00  1.06D+00
 E= -2905.10576673957     Delta-E=       -0.000028544560 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10576673957     IErMin= 9 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 3.93D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
 Coeff-Com: -0.534D-04 0.338D-03 0.316D-02 0.583D-02 0.479D-02-0.220D-01
 Coeff-Com: -0.115D+00 0.613D-01 0.106D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.533D-04 0.338D-03 0.316D-02 0.582D-02 0.479D-02-0.220D-01
 Coeff:     -0.115D+00 0.612D-01 0.106D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=4.31D-03 DE=-2.85D-05 OVMax= 2.25D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.74D-06    CP:  1.02D+00  3.58D-01  8.25D-01  8.46D-01  1.00D+00
                    CP:  1.11D+00  1.42D+00  1.18D+00  1.19D+00
 E= -2905.10578065506     Delta-E=       -0.000013915490 Rises=F Damp=F
 DIIS: error= 1.02D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10578065506     IErMin=10 ErrMin= 1.02D-04
 ErrMax= 1.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-06 BMatP= 1.01D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
 Coeff-Com: -0.241D-03 0.511D-03 0.187D-02 0.491D-02 0.157D-01 0.797D-02
 Coeff-Com: -0.105D+00-0.163D+00 0.169D+00 0.107D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.241D-03 0.511D-03 0.186D-02 0.491D-02 0.157D-01 0.796D-02
 Coeff:     -0.105D+00-0.163D+00 0.168D+00 0.107D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.35D-05 MaxDP=2.25D-03 DE=-1.39D-05 OVMax= 2.22D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.35D-06    CP:  1.02D+00  3.58D-01  8.25D-01  8.44D-01  9.99D-01
                    CP:  1.13D+00  1.44D+00  1.30D+00  1.55D+00  1.32D+00
 E= -2905.10579197708     Delta-E=       -0.000011322010 Rises=F Damp=F
 DIIS: error= 8.77D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10579197708     IErMin=11 ErrMin= 8.77D-05
 ErrMax= 8.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-06 BMatP= 6.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-04-0.345D-03-0.183D-02-0.330D-02-0.293D-02 0.121D-01
 Coeff-Com:  0.740D-01-0.756D-01-0.790D+00 0.244D+00 0.154D+01
 Coeff:      0.413D-04-0.345D-03-0.183D-02-0.330D-02-0.293D-02 0.121D-01
 Coeff:      0.740D-01-0.756D-01-0.790D+00 0.244D+00 0.154D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.68D-05 MaxDP=1.89D-03 DE=-1.13D-05 OVMax= 3.80D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.40D-06    CP:  1.02D+00  3.59D-01  8.25D-01  8.45D-01  1.00D+00
                    CP:  1.14D+00  1.47D+00  1.38D+00  1.84D+00  2.15D+00
                    CP:  2.32D+00
 E= -2905.10580711921     Delta-E=       -0.000015142139 Rises=F Damp=F
 DIIS: error= 6.52D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10580711921     IErMin=12 ErrMin= 6.52D-05
 ErrMax= 6.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-06 BMatP= 4.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.227D-03-0.577D-03-0.236D-02-0.491D-02-0.262D-02 0.155D-01
 Coeff-Com:  0.852D-01 0.284D-01-0.365D+00-0.574D+00 0.299D+00 0.152D+01
 Coeff:      0.227D-03-0.577D-03-0.236D-02-0.491D-02-0.262D-02 0.155D-01
 Coeff:      0.852D-01 0.284D-01-0.365D+00-0.574D+00 0.299D+00 0.152D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=4.87D-03 DE=-1.51D-05 OVMax= 4.49D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.71D-06    CP:  1.02D+00  3.59D-01  8.26D-01  8.44D-01  1.01D+00
                    CP:  1.14D+00  1.49D+00  1.40D+00  2.04D+00  3.00D+00
                    CP:  3.00D+00  2.26D+00
 E= -2905.10581929122     Delta-E=       -0.000012172010 Rises=F Damp=F
 DIIS: error= 3.78D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10581929122     IErMin=13 ErrMin= 3.78D-05
 ErrMax= 3.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 2.98D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-03-0.125D-03-0.254D-03-0.773D-03 0.282D-02 0.736D-02
 Coeff-Com: -0.226D-02 0.441D-01 0.264D+00-0.380D+00-0.858D+00 0.706D+00
 Coeff-Com:  0.122D+01
 Coeff:      0.109D-03-0.125D-03-0.254D-03-0.773D-03 0.282D-02 0.736D-02
 Coeff:     -0.226D-02 0.441D-01 0.264D+00-0.380D+00-0.858D+00 0.706D+00
 Coeff:      0.122D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=4.74D-03 DE=-1.22D-05 OVMax= 3.99D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.41D-06    CP:  1.02D+00  3.58D-01  8.27D-01  8.43D-01  1.01D+00
                    CP:  1.15D+00  1.51D+00  1.42D+00  2.22D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.21D+00
 E= -2905.10582463302     Delta-E=       -0.000005341793 Rises=F Damp=F
 DIIS: error= 1.32D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10582463302     IErMin=14 ErrMin= 1.32D-05
 ErrMax= 1.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-07 BMatP= 1.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-05 0.801D-04 0.562D-03 0.904D-03 0.106D-03-0.314D-02
 Coeff-Com: -0.187D-01 0.263D-01 0.202D+00-0.514D-01-0.464D+00-0.999D-01
 Coeff-Com:  0.602D+00 0.805D+00
 Coeff:     -0.244D-05 0.801D-04 0.562D-03 0.904D-03 0.106D-03-0.314D-02
 Coeff:     -0.187D-01 0.263D-01 0.202D+00-0.514D-01-0.464D+00-0.999D-01
 Coeff:      0.602D+00 0.805D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.56D-06 MaxDP=6.12D-04 DE=-5.34D-06 OVMax= 1.50D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.25D-06    CP:  1.02D+00  3.58D-01  8.27D-01  8.42D-01  1.01D+00
                    CP:  1.16D+00  1.51D+00  1.45D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.69D+00  1.37D+00
 E= -2905.10582530049     Delta-E=       -0.000000667472 Rises=F Damp=F
 DIIS: error= 6.49D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10582530049     IErMin=15 ErrMin= 6.49D-06
 ErrMax= 6.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.94D-08 BMatP= 3.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.177D-04 0.434D-04 0.173D-03 0.293D-03-0.149D-02-0.363D-02
 Coeff-Com: -0.183D-02 0.459D-02-0.369D-02 0.292D-01 0.528D-01-0.127D+00
 Coeff-Com: -0.788D-01 0.204D+00 0.926D+00
 Coeff:     -0.177D-04 0.434D-04 0.173D-03 0.293D-03-0.149D-02-0.363D-02
 Coeff:     -0.183D-02 0.459D-02-0.369D-02 0.292D-01 0.528D-01-0.127D+00
 Coeff:     -0.788D-01 0.204D+00 0.926D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=3.16D-04 DE=-6.67D-07 OVMax= 3.31D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.46D-07    CP:  1.02D+00  3.59D-01  8.27D-01  8.42D-01  1.01D+00
                    CP:  1.16D+00  1.52D+00  1.44D+00  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.80D+00  1.45D+00  1.17D+00
 E= -2905.10582535243     Delta-E=       -0.000000051942 Rises=F Damp=F
 DIIS: error= 3.92D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10582535243     IErMin=16 ErrMin= 3.92D-06
 ErrMax= 3.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 5.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.638D-05 0.343D-05 0.414D-05 0.246D-04-0.441D-03-0.880D-03
 Coeff-Com:  0.175D-02-0.281D-02-0.271D-01 0.215D-01 0.885D-01-0.305D-01
 Coeff-Com: -0.135D+00-0.770D-01 0.359D+00 0.804D+00
 Coeff:     -0.638D-05 0.343D-05 0.414D-05 0.246D-04-0.441D-03-0.880D-03
 Coeff:      0.175D-02-0.281D-02-0.271D-01 0.215D-01 0.885D-01-0.305D-01
 Coeff:     -0.135D+00-0.770D-01 0.359D+00 0.804D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.78D-07 MaxDP=1.54D-04 DE=-5.19D-08 OVMax= 7.09D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.55D-07    CP:  1.02D+00  3.59D-01  8.27D-01  8.42D-01  1.01D+00
                    CP:  1.16D+00  1.52D+00  1.44D+00  2.27D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.84D+00  1.46D+00  1.28D+00
                    CP:  1.22D+00
 E= -2905.10582536349     Delta-E=       -0.000000011057 Rises=F Damp=F
 DIIS: error= 3.48D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10582536349     IErMin=17 ErrMin= 3.48D-06
 ErrMax= 3.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-09 BMatP= 1.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.342D-05-0.782D-05-0.441D-04-0.674D-04 0.327D-03 0.760D-03
 Coeff-Com:  0.175D-03-0.196D-02-0.497D-03-0.971D-04-0.571D-02 0.172D-01
 Coeff-Com:  0.766D-02-0.401D-01-0.154D+00 0.434D-01 0.113D+01
 Coeff:      0.342D-05-0.782D-05-0.441D-04-0.674D-04 0.327D-03 0.760D-03
 Coeff:      0.175D-03-0.196D-02-0.497D-03-0.971D-04-0.571D-02 0.172D-01
 Coeff:      0.766D-02-0.401D-01-0.154D+00 0.434D-01 0.113D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.78D-07 MaxDP=6.32D-05 DE=-1.11D-08 OVMax= 4.36D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.52D-07    CP:  1.02D+00  3.59D-01  8.27D-01  8.42D-01  1.01D+00
                    CP:  1.16D+00  1.52D+00  1.44D+00  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.85D+00  1.47D+00  1.33D+00
                    CP:  1.38D+00  1.37D+00
 E= -2905.10582536960     Delta-E=       -0.000000006113 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10582536960     IErMin=18 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 3.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-05-0.982D-06-0.518D-05-0.138D-04 0.146D-03 0.330D-03
 Coeff-Com: -0.369D-03 0.823D-03 0.639D-02-0.682D-02-0.243D-01 0.100D-01
 Coeff-Com:  0.399D-01 0.238D-01-0.116D+00-0.276D+00-0.290D-01 0.137D+01
 Coeff:      0.169D-05-0.982D-06-0.518D-05-0.138D-04 0.146D-03 0.330D-03
 Coeff:     -0.369D-03 0.823D-03 0.639D-02-0.682D-02-0.243D-01 0.100D-01
 Coeff:      0.399D-01 0.238D-01-0.116D+00-0.276D+00-0.290D-01 0.137D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.15D-07 MaxDP=6.98D-05 DE=-6.11D-09 OVMax= 5.41D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  1.02D+00  3.59D-01  8.27D-01  8.42D-01  1.01D+00
                    CP:  1.16D+00  1.52D+00  1.44D+00  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.85D+00  1.47D+00  1.35D+00
                    CP:  1.51D+00  1.82D+00  1.63D+00
 E= -2905.10582537492     Delta-E=       -0.000000005317 Rises=F Damp=F
 DIIS: error= 2.42D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10582537492     IErMin=19 ErrMin= 2.42D-06
 ErrMax= 2.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 2.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-05 0.433D-05 0.306D-04 0.465D-04-0.135D-03-0.390D-03
 Coeff-Com: -0.179D-03 0.110D-02 0.995D-03-0.110D-02 0.117D-02-0.584D-02
 Coeff-Com: -0.234D-02 0.181D-01 0.651D-01-0.254D-01-0.584D+00 0.627D-01
 Coeff-Com:  0.147D+01
 Coeff:     -0.206D-05 0.433D-05 0.306D-04 0.465D-04-0.135D-03-0.390D-03
 Coeff:     -0.179D-03 0.110D-02 0.995D-03-0.110D-02 0.117D-02-0.584D-02
 Coeff:     -0.234D-02 0.181D-01 0.651D-01-0.254D-01-0.584D+00 0.627D-01
 Coeff:      0.147D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.52D-07 MaxDP=4.23D-05 DE=-5.32D-09 OVMax= 6.24D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.23D-08    CP:  1.02D+00  3.59D-01  8.27D-01  8.42D-01  1.01D+00
                    CP:  1.16D+00  1.52D+00  1.44D+00  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.86D+00  1.48D+00  1.36D+00
                    CP:  1.59D+00  2.12D+00  2.23D+00  1.70D+00
 E= -2905.10582537934     Delta-E=       -0.000000004423 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10582537934     IErMin=20 ErrMin= 1.79D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.176D-06-0.601D-06-0.222D-06-0.804D-06-0.963D-04-0.218D-03
 Coeff-Com:  0.134D-03-0.460D-03-0.208D-02 0.327D-02 0.107D-01-0.389D-02
 Coeff-Com: -0.202D-01-0.167D-01 0.561D-01 0.191D+00 0.122D+00-0.976D+00
 Coeff-Com: -0.219D+00 0.185D+01
 Coeff:     -0.176D-06-0.601D-06-0.222D-06-0.804D-06-0.963D-04-0.218D-03
 Coeff:      0.134D-03-0.460D-03-0.208D-02 0.327D-02 0.107D-01-0.389D-02
 Coeff:     -0.202D-01-0.167D-01 0.561D-01 0.191D+00 0.122D+00-0.976D+00
 Coeff:     -0.219D+00 0.185D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.42D-07 MaxDP=2.80D-05 DE=-4.42D-09 OVMax= 7.71D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10582538251     Delta-E=       -0.000000003171 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10582538251     IErMin=20 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 6.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-06-0.127D-04-0.117D-04 0.835D-04 0.206D-03-0.787D-04
 Coeff-Com: -0.835D-03-0.104D-02 0.279D-02 0.154D-02-0.144D-02-0.159D-02
 Coeff-Com: -0.520D-02-0.159D-01 0.123D-01 0.252D+00-0.490D-01-0.709D+00
 Coeff-Com:  0.647D-01 0.145D+01
 Coeff:     -0.235D-06-0.127D-04-0.117D-04 0.835D-04 0.206D-03-0.787D-04
 Coeff:     -0.835D-03-0.104D-02 0.279D-02 0.154D-02-0.144D-02-0.159D-02
 Coeff:     -0.520D-02-0.159D-01 0.123D-01 0.252D+00-0.490D-01-0.709D+00
 Coeff:      0.647D-01 0.145D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.27D-07 MaxDP=8.02D-05 DE=-3.17D-09 OVMax= 5.34D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  1.00D+00
 E= -2905.10582538371     Delta-E=       -0.000000001199 Rises=F Damp=F
 DIIS: error= 5.05D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10582538371     IErMin=20 ErrMin= 5.05D-07
 ErrMax= 5.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.57D-11 BMatP= 2.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.666D-05-0.629D-05 0.608D-04 0.162D-03-0.307D-04-0.130D-03
 Coeff-Com: -0.130D-03-0.885D-04-0.240D-02 0.779D-03 0.587D-02 0.414D-02
 Coeff-Com: -0.249D-01-0.732D-01 0.395D-01 0.390D+00-0.175D+00-0.756D+00
 Coeff-Com:  0.518D+00 0.107D+01
 Coeff:     -0.666D-05-0.629D-05 0.608D-04 0.162D-03-0.307D-04-0.130D-03
 Coeff:     -0.130D-03-0.885D-04-0.240D-02 0.779D-03 0.587D-02 0.414D-02
 Coeff:     -0.249D-01-0.732D-01 0.395D-01 0.390D+00-0.175D+00-0.756D+00
 Coeff:      0.518D+00 0.107D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.92D-05 DE=-1.20D-09 OVMax= 2.95D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  6.93D-08    CP:  1.00D+00  1.43D+00
 E= -2905.10582538408     Delta-E=       -0.000000000372 Rises=F Damp=F
 DIIS: error= 2.22D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10582538408     IErMin=20 ErrMin= 2.22D-07
 ErrMax= 2.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-11 BMatP= 9.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.748D-06-0.502D-07 0.371D-05 0.384D-04 0.160D-03 0.203D-03
 Coeff-Com: -0.821D-03-0.112D-02 0.109D-02 0.194D-02 0.162D-02-0.395D-02
 Coeff-Com: -0.232D-01-0.548D-01 0.130D+00 0.149D+00-0.253D+00-0.275D+00
 Coeff-Com:  0.333D+00 0.995D+00
 Coeff:     -0.748D-06-0.502D-07 0.371D-05 0.384D-04 0.160D-03 0.203D-03
 Coeff:     -0.821D-03-0.112D-02 0.109D-02 0.194D-02 0.162D-02-0.395D-02
 Coeff:     -0.232D-01-0.548D-01 0.130D+00 0.149D+00-0.253D+00-0.275D+00
 Coeff:      0.333D+00 0.995D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.34D-08 MaxDP=8.47D-06 DE=-3.72D-10 OVMax= 1.20D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.38D-08    CP:  1.00D+00  1.60D+00  1.41D+00
 E= -2905.10582538400     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 1.20D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10582538408     IErMin=20 ErrMin= 1.20D-07
 ErrMax= 1.20D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.90D-12 BMatP= 2.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.130D-05-0.102D-04-0.752D-05-0.545D-04 0.542D-04 0.111D-03
 Coeff-Com:  0.103D-03 0.738D-04-0.560D-03-0.844D-03 0.240D-02 0.104D-01
 Coeff-Com: -0.456D-02-0.581D-01 0.322D-01 0.120D+00-0.104D+00-0.200D+00
 Coeff-Com:  0.555D-01 0.115D+01
 Coeff:      0.130D-05-0.102D-04-0.752D-05-0.545D-04 0.542D-04 0.111D-03
 Coeff:      0.103D-03 0.738D-04-0.560D-03-0.844D-03 0.240D-02 0.104D-01
 Coeff:     -0.456D-02-0.581D-01 0.322D-01 0.120D+00-0.104D+00-0.200D+00
 Coeff:      0.555D-01 0.115D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.51D-08 MaxDP=7.39D-06 DE= 7.82D-11 OVMax= 4.63D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.00D+00  1.65D+00  1.63D+00  1.18D+00
 E= -2905.10582538407     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10582538408     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-12 BMatP= 6.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.373D-05-0.941D-05-0.502D-04-0.463D-04 0.241D-03 0.261D-03
 Coeff-Com: -0.285D-03-0.545D-03-0.427D-03 0.196D-02 0.765D-02 0.947D-02
 Coeff-Com: -0.468D-01-0.224D-01 0.967D-01 0.311D-01-0.140D+00-0.235D+00
 Coeff-Com:  0.326D+00 0.972D+00
 Coeff:     -0.373D-05-0.941D-05-0.502D-04-0.463D-04 0.241D-03 0.261D-03
 Coeff:     -0.285D-03-0.545D-03-0.427D-03 0.196D-02 0.765D-02 0.947D-02
 Coeff:     -0.468D-01-0.224D-01 0.967D-01 0.311D-01-0.140D+00-0.235D+00
 Coeff:      0.326D+00 0.972D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.76D-09 MaxDP=2.10D-06 DE=-6.82D-11 OVMax= 2.38D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.05D-09    CP:  1.00D+00  1.67D+00  1.68D+00  1.31D+00  1.20D+00
 E= -2905.10582538404     Delta-E=        0.000000000036 Rises=F Damp=F
 DIIS: error= 9.69D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10582538408     IErMin=20 ErrMin= 9.69D-08
 ErrMax= 9.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-12 BMatP= 3.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.721D-05 0.258D-04-0.209D-04-0.588D-04 0.178D-04 0.264D-04
 Coeff-Com:  0.928D-04 0.205D-03-0.102D-02-0.369D-02 0.399D-02 0.223D-01
 Coeff-Com: -0.167D-01-0.491D-01 0.424D-01 0.923D-01-0.497D-03-0.524D+00
 Coeff-Com: -0.129D+00 0.156D+01
 Coeff:     -0.721D-05 0.258D-04-0.209D-04-0.588D-04 0.178D-04 0.264D-04
 Coeff:      0.928D-04 0.205D-03-0.102D-02-0.369D-02 0.399D-02 0.223D-01
 Coeff:     -0.167D-01-0.491D-01 0.424D-01 0.923D-01-0.497D-03-0.524D+00
 Coeff:     -0.129D+00 0.156D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.27D-09 MaxDP=6.32D-07 DE= 3.64D-11 OVMax= 2.57D-06

 Error on total polarization charges =  0.01684
 SCF Done:  E(UBHandHLYP) =  -2905.10582538     A.U. after   26 cycles
            NFock= 26  Conv=0.83D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900714294958D+03 PE=-1.121128067347D+04 EE= 3.236859439972D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 10:35:06 2021, MaxMem=  4294967296 cpu:     12275.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.18624813D+03


 **** Warning!!: The largest beta MO coefficient is  0.18563988D+03

 Leave Link  801 at Wed Aug  4 10:35:06 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 10:35:07 2021, MaxMem=  4294967296 cpu:        20.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 10:35:07 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 10:49:41 2021, MaxMem=  4294967296 cpu:     13961.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+02 2.76D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.28D+01 4.26D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.47D-01 1.83D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.19D-03 7.41D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.07D-05 7.76D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.84D-07 4.94D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.76D-09 5.78D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 6.10D-11 5.03D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 5.02D-13 4.73D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.16D-14 6.66D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.79D-16 1.13D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.47 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 12:12:16 2021, MaxMem=  4294967296 cpu:     79247.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37975-102.75119 -39.75383 -34.83885 -34.82314
 Alpha  occ. eigenvalues --  -34.79887 -19.77441 -19.76392 -19.73475 -19.71602
 Alpha  occ. eigenvalues --  -14.85945 -14.85643 -10.78130 -10.77018 -10.66828
 Alpha  occ. eigenvalues --  -10.66443 -10.61680 -10.60761 -10.58097 -10.57674
 Alpha  occ. eigenvalues --  -10.57562 -10.57089  -9.82774  -7.47845  -7.47517
 Alpha  occ. eigenvalues --   -7.47507  -4.78214  -3.24441  -3.21395  -3.16525
 Alpha  occ. eigenvalues --   -1.32275  -1.30987  -1.22509  -1.21026  -1.08814
 Alpha  occ. eigenvalues --   -1.08492  -0.94433  -0.93606  -0.87080  -0.86116
 Alpha  occ. eigenvalues --   -0.85671  -0.80479  -0.79589  -0.75997  -0.74782
 Alpha  occ. eigenvalues --   -0.70315  -0.69510  -0.67434  -0.65655  -0.64652
 Alpha  occ. eigenvalues --   -0.63942  -0.63153  -0.61151  -0.59688  -0.59164
 Alpha  occ. eigenvalues --   -0.58709  -0.57855  -0.56590  -0.55452  -0.54847
 Alpha  occ. eigenvalues --   -0.54506  -0.54262  -0.53751  -0.53524  -0.52146
 Alpha  occ. eigenvalues --   -0.51736  -0.51270  -0.49026  -0.47994  -0.47600
 Alpha  occ. eigenvalues --   -0.46645  -0.46567  -0.45445  -0.44816  -0.44234
 Alpha  occ. eigenvalues --   -0.43740  -0.43159  -0.42044  -0.41603  -0.41251
 Alpha  occ. eigenvalues --   -0.41080  -0.40640  -0.39833  -0.39278  -0.34910
 Alpha  occ. eigenvalues --   -0.34660  -0.34532
 Alpha virt. eigenvalues --   -0.00389   0.00158   0.01208   0.01497   0.01767
 Alpha virt. eigenvalues --    0.02020   0.02763   0.03160   0.03350   0.04226
 Alpha virt. eigenvalues --    0.04500   0.04775   0.05217   0.05458   0.05863
 Alpha virt. eigenvalues --    0.05956   0.06471   0.06993   0.07506   0.07724
 Alpha virt. eigenvalues --    0.08147   0.08603   0.08721   0.09352   0.09515
 Alpha virt. eigenvalues --    0.09890   0.10215   0.10791   0.10864   0.11143
 Alpha virt. eigenvalues --    0.11867   0.12162   0.12415   0.12674   0.12917
 Alpha virt. eigenvalues --    0.13082   0.13407   0.13840   0.13892   0.14373
 Alpha virt. eigenvalues --    0.14695   0.14888   0.15218   0.15574   0.15780
 Alpha virt. eigenvalues --    0.15863   0.16227   0.16256   0.16380   0.16759
 Alpha virt. eigenvalues --    0.17095   0.17183   0.17672   0.17983   0.18044
 Alpha virt. eigenvalues --    0.18382   0.18460   0.19169   0.19388   0.19892
 Alpha virt. eigenvalues --    0.20030   0.20261   0.20596   0.20716   0.20959
 Alpha virt. eigenvalues --    0.21182   0.21687   0.22083   0.22302   0.22701
 Alpha virt. eigenvalues --    0.23080   0.23438   0.23664   0.24085   0.24515
 Alpha virt. eigenvalues --    0.24668   0.24859   0.25311   0.25638   0.26159
 Alpha virt. eigenvalues --    0.26374   0.26790   0.27217   0.27836   0.28047
 Alpha virt. eigenvalues --    0.28625   0.29016   0.29182   0.29348   0.29872
 Alpha virt. eigenvalues --    0.30255   0.30497   0.30856   0.31160   0.31995
 Alpha virt. eigenvalues --    0.32173   0.32464   0.32672   0.32830   0.33531
 Alpha virt. eigenvalues --    0.33870   0.34189   0.34502   0.34925   0.35666
 Alpha virt. eigenvalues --    0.35783   0.36074   0.36681   0.36821   0.37328
 Alpha virt. eigenvalues --    0.37820   0.38274   0.38435   0.39100   0.39415
 Alpha virt. eigenvalues --    0.39960   0.40739   0.40797   0.41136   0.41869
 Alpha virt. eigenvalues --    0.42609   0.42820   0.43635   0.43835   0.44483
 Alpha virt. eigenvalues --    0.45022   0.45218   0.46222   0.46523   0.47749
 Alpha virt. eigenvalues --    0.48137   0.48695   0.48984   0.49910   0.51214
 Alpha virt. eigenvalues --    0.51256   0.51688   0.52459   0.52875   0.53397
 Alpha virt. eigenvalues --    0.54598   0.55051   0.56027   0.57110   0.57520
 Alpha virt. eigenvalues --    0.58006   0.58310   0.59107   0.60370   0.60580
 Alpha virt. eigenvalues --    0.61818   0.62007   0.62782   0.62852   0.64349
 Alpha virt. eigenvalues --    0.64789   0.65902   0.66850   0.67365   0.67761
 Alpha virt. eigenvalues --    0.68339   0.69426   0.69800   0.70601   0.72111
 Alpha virt. eigenvalues --    0.72836   0.73427   0.73689   0.74322   0.74919
 Alpha virt. eigenvalues --    0.75282   0.75806   0.76281   0.76555   0.76975
 Alpha virt. eigenvalues --    0.77724   0.78158   0.78446   0.78634   0.79190
 Alpha virt. eigenvalues --    0.80096   0.80992   0.81370   0.82312   0.82592
 Alpha virt. eigenvalues --    0.82984   0.84083   0.84391   0.85190   0.86107
 Alpha virt. eigenvalues --    0.86338   0.86885   0.88212   0.88548   0.89190
 Alpha virt. eigenvalues --    0.91220   0.92562   0.92957   0.94760   0.96026
 Alpha virt. eigenvalues --    0.98644   0.99386   1.00387   1.00782   1.02751
 Alpha virt. eigenvalues --    1.03871   1.04303   1.06086   1.07301   1.08643
 Alpha virt. eigenvalues --    1.08958   1.09069   1.10275   1.11388   1.12301
 Alpha virt. eigenvalues --    1.15224   1.15330   1.16552   1.17314   1.18448
 Alpha virt. eigenvalues --    1.20118   1.20783   1.22472   1.23176   1.24376
 Alpha virt. eigenvalues --    1.25036   1.25994   1.27862   1.28235   1.28429
 Alpha virt. eigenvalues --    1.29404   1.30912   1.31801   1.32819   1.33582
 Alpha virt. eigenvalues --    1.35219   1.36075   1.37533   1.38833   1.40234
 Alpha virt. eigenvalues --    1.42851   1.43886   1.46548   1.48042   1.50121
 Alpha virt. eigenvalues --    1.51257   1.52195   1.53218   1.54219   1.55386
 Alpha virt. eigenvalues --    1.56002   1.56766   1.57296   1.57605   1.58181
 Alpha virt. eigenvalues --    1.60096   1.61036   1.61673   1.62757   1.63700
 Alpha virt. eigenvalues --    1.64344   1.65235   1.65907   1.66223   1.67830
 Alpha virt. eigenvalues --    1.68163   1.68727   1.69745   1.69950   1.70542
 Alpha virt. eigenvalues --    1.71497   1.71849   1.73053   1.73494   1.73706
 Alpha virt. eigenvalues --    1.75155   1.75786   1.76675   1.77147   1.77836
 Alpha virt. eigenvalues --    1.79029   1.81056   1.81791   1.82531   1.83375
 Alpha virt. eigenvalues --    1.84052   1.85425   1.86064   1.86944   1.87772
 Alpha virt. eigenvalues --    1.88408   1.89486   1.90845   1.91210   1.92633
 Alpha virt. eigenvalues --    1.93015   1.95406   1.95812   1.96987   1.97435
 Alpha virt. eigenvalues --    1.98067   1.98944   2.00461   2.02000   2.02755
 Alpha virt. eigenvalues --    2.06038   2.06580   2.06862   2.08458   2.09905
 Alpha virt. eigenvalues --    2.11008   2.11478   2.12771   2.12854   2.14808
 Alpha virt. eigenvalues --    2.16258   2.16709   2.17992   2.19258   2.20062
 Alpha virt. eigenvalues --    2.20815   2.23174   2.23503   2.25680   2.27237
 Alpha virt. eigenvalues --    2.27814   2.29086   2.30165   2.30611   2.30983
 Alpha virt. eigenvalues --    2.32748   2.34490   2.35142   2.38456   2.39889
 Alpha virt. eigenvalues --    2.41261   2.43620   2.44434   2.45781   2.47581
 Alpha virt. eigenvalues --    2.50054   2.51324   2.51751   2.54028   2.55527
 Alpha virt. eigenvalues --    2.58709   2.59443   2.60930   2.62097   2.62694
 Alpha virt. eigenvalues --    2.63278   2.64062   2.64180   2.65159   2.65675
 Alpha virt. eigenvalues --    2.66543   2.67198   2.67855   2.68339   2.69193
 Alpha virt. eigenvalues --    2.71449   2.72073   2.73583   2.74015   2.74392
 Alpha virt. eigenvalues --    2.75649   2.76004   2.76826   2.77653   2.79049
 Alpha virt. eigenvalues --    2.80330   2.81733   2.83859   2.85250   2.85587
 Alpha virt. eigenvalues --    2.86316   2.86738   2.87745   2.89225   2.90539
 Alpha virt. eigenvalues --    2.91735   2.92611   2.95222   2.96375   2.98127
 Alpha virt. eigenvalues --    2.99754   3.00658   3.02654   3.03480   3.04795
 Alpha virt. eigenvalues --    3.06761   3.07825   3.08767   3.10073   3.10237
 Alpha virt. eigenvalues --    3.12478   3.12867   3.14819   3.17355   3.17793
 Alpha virt. eigenvalues --    3.18121   3.19459   3.20279   3.22701   3.25707
 Alpha virt. eigenvalues --    3.27821   3.29056   3.32405   3.33663   3.34443
 Alpha virt. eigenvalues --    3.36753   3.37903   3.38772   3.39508   3.41092
 Alpha virt. eigenvalues --    3.43055   3.48439   3.50687   3.59453   3.62408
 Alpha virt. eigenvalues --    3.71001   3.72555   3.74841   3.77206   3.82850
 Alpha virt. eigenvalues --    3.85944   3.94522   3.94741   3.95340   3.95479
 Alpha virt. eigenvalues --    3.98100   3.98280   3.99661   4.00340   4.00605
 Alpha virt. eigenvalues --    4.01664   4.01723   4.03652   4.03973   4.06601
 Alpha virt. eigenvalues --    4.07995   4.08887   4.10283   4.11746   4.15484
 Alpha virt. eigenvalues --    4.23376   4.23996   4.26635   4.28474   4.33300
 Alpha virt. eigenvalues --    4.40213   4.43045   4.46546   4.47023   4.49445
 Alpha virt. eigenvalues --    4.51418   4.88348   4.90284   4.99145   4.99365
 Alpha virt. eigenvalues --    5.18922   5.20855   5.26554   5.28693   5.47348
 Alpha virt. eigenvalues --    5.48236   5.61238   5.61945   5.85628   5.86151
 Alpha virt. eigenvalues --    6.12073   6.13504   7.61909   7.65743   7.68754
 Alpha virt. eigenvalues --    7.74665   7.78782  10.06537  10.15031  10.19881
 Alpha virt. eigenvalues --   10.31278  24.20642  24.21657  24.24805  24.26781
 Alpha virt. eigenvalues --   24.27566  24.30126  24.41508  24.42188  24.42748
 Alpha virt. eigenvalues --   24.43346  26.29819  26.52586  26.80279  33.00142
 Alpha virt. eigenvalues --   36.10406  36.12791  43.73702  43.77450  43.85792
 Alpha virt. eigenvalues --   50.48954  50.50521  50.61140  50.62861 185.53117
 Alpha virt. eigenvalues --  217.11265 982.32259
  Beta  occ. eigenvalues -- -325.37972-102.75048 -39.72453 -34.79862 -34.79435
  Beta  occ. eigenvalues --  -34.79008 -19.77437 -19.76393 -19.73323 -19.71588
  Beta  occ. eigenvalues --  -14.85735 -14.85424 -10.78132 -10.77016 -10.66831
  Beta  occ. eigenvalues --  -10.66448 -10.61679 -10.60753 -10.58097 -10.57673
  Beta  occ. eigenvalues --  -10.57562 -10.57088  -9.82702  -7.47602  -7.47475
  Beta  occ. eigenvalues --   -7.47466  -4.71715  -3.14221  -3.13429  -3.12703
  Beta  occ. eigenvalues --   -1.32182  -1.30978  -1.22304  -1.21004  -1.08473
  Beta  occ. eigenvalues --   -1.08152  -0.94366  -0.93525  -0.86608  -0.86020
  Beta  occ. eigenvalues --   -0.85607  -0.80477  -0.79574  -0.75861  -0.74726
  Beta  occ. eigenvalues --   -0.70245  -0.69461  -0.66483  -0.65448  -0.64372
  Beta  occ. eigenvalues --   -0.63802  -0.61002  -0.59516  -0.59321  -0.58429
  Beta  occ. eigenvalues --   -0.57642  -0.56406  -0.54504  -0.54236  -0.53808
  Beta  occ. eigenvalues --   -0.52805  -0.52598  -0.51701  -0.51205  -0.50904
  Beta  occ. eigenvalues --   -0.50741  -0.48821  -0.47877  -0.47587  -0.46798
  Beta  occ. eigenvalues --   -0.46404  -0.45412  -0.45018  -0.44255  -0.43686
  Beta  occ. eigenvalues --   -0.43448  -0.41920  -0.41523  -0.41422  -0.41096
  Beta  occ. eigenvalues --   -0.40559  -0.39781  -0.39350  -0.37540  -0.34418
  Beta  occ. eigenvalues --   -0.34296
  Beta virt. eigenvalues --   -0.04034  -0.00329   0.00184   0.01219   0.01503
  Beta virt. eigenvalues --    0.01778   0.02028   0.02777   0.03178   0.03354
  Beta virt. eigenvalues --    0.04238   0.04507   0.04789   0.05238   0.05472
  Beta virt. eigenvalues --    0.05898   0.05960   0.06518   0.07011   0.07511
  Beta virt. eigenvalues --    0.07727   0.08185   0.08609   0.08751   0.09364
  Beta virt. eigenvalues --    0.09536   0.09903   0.10273   0.10797   0.10889
  Beta virt. eigenvalues --    0.11165   0.11881   0.12179   0.12429   0.12685
  Beta virt. eigenvalues --    0.12929   0.13153   0.13420   0.13852   0.13945
  Beta virt. eigenvalues --    0.14402   0.14714   0.14896   0.15226   0.15585
  Beta virt. eigenvalues --    0.15829   0.15894   0.16235   0.16271   0.16399
  Beta virt. eigenvalues --    0.16811   0.17119   0.17217   0.17703   0.18018
  Beta virt. eigenvalues --    0.18059   0.18400   0.18482   0.19188   0.19396
  Beta virt. eigenvalues --    0.19969   0.20080   0.20272   0.20607   0.20789
  Beta virt. eigenvalues --    0.20995   0.21204   0.21712   0.22107   0.22329
  Beta virt. eigenvalues --    0.22742   0.23104   0.23473   0.23705   0.24126
  Beta virt. eigenvalues --    0.24549   0.24705   0.24888   0.25352   0.25712
  Beta virt. eigenvalues --    0.26214   0.26410   0.26816   0.27258   0.27875
  Beta virt. eigenvalues --    0.28132   0.28652   0.29027   0.29208   0.29386
  Beta virt. eigenvalues --    0.29892   0.30280   0.30524   0.30906   0.31199
  Beta virt. eigenvalues --    0.32026   0.32193   0.32513   0.32710   0.32863
  Beta virt. eigenvalues --    0.33565   0.33947   0.34238   0.34524   0.34992
  Beta virt. eigenvalues --    0.35764   0.35805   0.36113   0.36710   0.36836
  Beta virt. eigenvalues --    0.37404   0.37856   0.38326   0.38522   0.39121
  Beta virt. eigenvalues --    0.39462   0.39999   0.40764   0.40824   0.41155
  Beta virt. eigenvalues --    0.41906   0.42649   0.42889   0.43662   0.43872
  Beta virt. eigenvalues --    0.44554   0.45063   0.45313   0.46260   0.46538
  Beta virt. eigenvalues --    0.47780   0.48171   0.48837   0.49019   0.49939
  Beta virt. eigenvalues --    0.51282   0.51415   0.51723   0.52493   0.52930
  Beta virt. eigenvalues --    0.53449   0.54731   0.55100   0.56139   0.57196
  Beta virt. eigenvalues --    0.57597   0.58127   0.58384   0.59144   0.60409
  Beta virt. eigenvalues --    0.60620   0.61846   0.62046   0.62818   0.62879
  Beta virt. eigenvalues --    0.64382   0.64826   0.65957   0.66890   0.67415
  Beta virt. eigenvalues --    0.67795   0.68380   0.69504   0.69863   0.70639
  Beta virt. eigenvalues --    0.72146   0.72862   0.73481   0.73728   0.74340
  Beta virt. eigenvalues --    0.75039   0.75322   0.75823   0.76297   0.76620
  Beta virt. eigenvalues --    0.77026   0.77803   0.78237   0.78481   0.78671
  Beta virt. eigenvalues --    0.79207   0.80124   0.81083   0.81406   0.82339
  Beta virt. eigenvalues --    0.82609   0.83009   0.84246   0.84421   0.85207
  Beta virt. eigenvalues --    0.86160   0.86357   0.86951   0.88241   0.88566
  Beta virt. eigenvalues --    0.89596   0.91261   0.92604   0.93053   0.94845
  Beta virt. eigenvalues --    0.96232   0.98720   0.99478   1.00579   1.01003
  Beta virt. eigenvalues --    1.02832   1.03951   1.04431   1.06270   1.07408
  Beta virt. eigenvalues --    1.08720   1.09059   1.09306   1.10353   1.11525
  Beta virt. eigenvalues --    1.12360   1.15357   1.15501   1.16638   1.17408
  Beta virt. eigenvalues --    1.18584   1.20210   1.20908   1.22502   1.23221
  Beta virt. eigenvalues --    1.24414   1.25096   1.26062   1.27968   1.28275
  Beta virt. eigenvalues --    1.28477   1.29497   1.30995   1.31814   1.32895
  Beta virt. eigenvalues --    1.33632   1.35270   1.36162   1.37593   1.38865
  Beta virt. eigenvalues --    1.40369   1.42985   1.43993   1.46710   1.48151
  Beta virt. eigenvalues --    1.50178   1.51479   1.52261   1.53322   1.54377
  Beta virt. eigenvalues --    1.55431   1.56046   1.56801   1.57328   1.57807
  Beta virt. eigenvalues --    1.58205   1.60239   1.61059   1.61747   1.63068
  Beta virt. eigenvalues --    1.63753   1.64383   1.65383   1.65979   1.66343
  Beta virt. eigenvalues --    1.67881   1.68184   1.68865   1.69786   1.70006
  Beta virt. eigenvalues --    1.70609   1.71556   1.71883   1.73117   1.73523
  Beta virt. eigenvalues --    1.73781   1.75308   1.75892   1.76770   1.77229
  Beta virt. eigenvalues --    1.77908   1.79072   1.81097   1.81982   1.82569
  Beta virt. eigenvalues --    1.83448   1.84214   1.85466   1.86155   1.87008
  Beta virt. eigenvalues --    1.87835   1.88827   1.89545   1.90918   1.91250
  Beta virt. eigenvalues --    1.92901   1.93087   1.95579   1.95955   1.97252
  Beta virt. eigenvalues --    1.97541   1.98297   1.99137   2.00593   2.02115
  Beta virt. eigenvalues --    2.03050   2.06137   2.06726   2.07115   2.08572
  Beta virt. eigenvalues --    2.10078   2.11081   2.11629   2.12905   2.13037
  Beta virt. eigenvalues --    2.14931   2.16336   2.16767   2.18181   2.19373
  Beta virt. eigenvalues --    2.20115   2.20922   2.23251   2.23560   2.25793
  Beta virt. eigenvalues --    2.27451   2.28039   2.29136   2.30353   2.30743
  Beta virt. eigenvalues --    2.31508   2.32980   2.34973   2.36228   2.39434
  Beta virt. eigenvalues --    2.40211   2.41675   2.43662   2.44557   2.45925
  Beta virt. eigenvalues --    2.47697   2.50126   2.51707   2.52403   2.54157
  Beta virt. eigenvalues --    2.55686   2.58729   2.59551   2.61006   2.62235
  Beta virt. eigenvalues --    2.62887   2.63289   2.64140   2.64229   2.65271
  Beta virt. eigenvalues --    2.65709   2.66574   2.67244   2.67878   2.68455
  Beta virt. eigenvalues --    2.69308   2.71585   2.72203   2.73681   2.74131
  Beta virt. eigenvalues --    2.74480   2.75726   2.76021   2.76909   2.77756
  Beta virt. eigenvalues --    2.79393   2.80381   2.81778   2.83885   2.85278
  Beta virt. eigenvalues --    2.85612   2.86370   2.86769   2.87830   2.89275
  Beta virt. eigenvalues --    2.90602   2.91778   2.92695   2.95258   2.96519
  Beta virt. eigenvalues --    2.98200   2.99862   3.00715   3.02800   3.03515
  Beta virt. eigenvalues --    3.04847   3.06821   3.07946   3.08947   3.10134
  Beta virt. eigenvalues --    3.10311   3.12542   3.12883   3.14852   3.17387
  Beta virt. eigenvalues --    3.17816   3.18157   3.19548   3.20330   3.22826
  Beta virt. eigenvalues --    3.25760   3.27877   3.29176   3.32466   3.33676
  Beta virt. eigenvalues --    3.34483   3.36810   3.37972   3.38829   3.39599
  Beta virt. eigenvalues --    3.41169   3.43142   3.48541   3.50710   3.59486
  Beta virt. eigenvalues --    3.62420   3.71107   3.72648   3.74994   3.77261
  Beta virt. eigenvalues --    3.82953   3.85986   3.94532   3.94754   3.95357
  Beta virt. eigenvalues --    3.95503   3.98125   3.98298   3.99854   4.00369
  Beta virt. eigenvalues --    4.00745   4.01839   4.02197   4.04252   4.06432
  Beta virt. eigenvalues --    4.07596   4.08593   4.10869   4.12340   4.14917
  Beta virt. eigenvalues --    4.19921   4.23615   4.24891   4.27124   4.28594
  Beta virt. eigenvalues --    4.34897   4.40543   4.43218   4.46592   4.47039
  Beta virt. eigenvalues --    4.49673   4.51705   4.88477   4.90403   4.99256
  Beta virt. eigenvalues --    4.99476   5.18920   5.20862   5.26591   5.28781
  Beta virt. eigenvalues --    5.47464   5.48464   5.61256   5.61964   5.85675
  Beta virt. eigenvalues --    5.86161   6.12134   6.13588   7.63762   7.67666
  Beta virt. eigenvalues --    7.70412   7.76623   7.89510  10.06653  10.17522
  Beta virt. eigenvalues --   10.22874  10.34722  24.20641  24.21656  24.24802
  Beta virt. eigenvalues --   24.26786  24.27566  24.30125  24.41509  24.42189
  Beta virt. eigenvalues --   24.42750  24.43346  26.29855  26.52622  26.80444
  Beta virt. eigenvalues --   33.02981  36.10585  36.12975  43.75640  43.79746
  Beta virt. eigenvalues --   43.88440  50.48957  50.50546  50.61240  50.62870
  Beta virt. eigenvalues --  185.54121 217.11319 982.32447
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   28.355981 -12.058680   2.734791   0.196777   0.099592  -0.174172
     2  C  -12.058680  14.347706  -2.323738  -0.202016  -0.171309   0.215847
     3  C    2.734791  -2.323738   6.923098   0.440796   0.463378   0.275858
     4  H    0.196777  -0.202016   0.440796   0.643370  -0.007601  -0.071886
     5  H    0.099592  -0.171309   0.463378  -0.007601   0.484583  -0.031152
     6  H   -0.174172   0.215847   0.275858  -0.071886  -0.031152   0.552978
     7  C   -0.139087  -0.210517  -0.257579  -0.004658  -0.004597  -0.007878
     8  H   -0.042684  -0.010554   0.004421  -0.004894  -0.000382  -0.003624
     9  H    0.153771  -0.029463  -0.010041   0.000415   0.005660   0.007113
    10  H   -0.056242  -0.034058  -0.000772   0.004190  -0.002591   0.000506
    11  C   -8.430626   3.270122  -1.069116  -0.077182  -0.018722  -0.012002
    12  O    0.071799  -0.057660   0.037396   0.007123  -0.000195  -0.001564
    13  N   -3.052025   1.507794  -0.220694   0.001023   0.000013  -0.004334
    14  H   -0.046910   0.067101   0.016304  -0.000579   0.001017   0.006843
    15  H    0.091363  -0.042167   0.016631   0.003386   0.000203  -0.001711
    16  Cu  -1.442024   0.933517  -0.234863  -0.055334  -0.008944   0.041735
    17  H    0.001993  -0.000493  -0.000036   0.000192  -0.000009   0.000000
    18  H    0.004734  -0.001289   0.000741   0.001108   0.000035  -0.000042
    19  H    0.007018  -0.001810   0.000191   0.000254  -0.000018  -0.000034
    20  C   -0.021585   0.005927  -0.000946  -0.002203   0.000010   0.000569
    21  C   -0.061623   0.008597  -0.003607   0.000537  -0.000111  -0.000658
    22  H    0.000615   0.000121   0.000083   0.000072   0.000005  -0.000018
    23  C   -0.004226   0.000973   0.000542  -0.000444   0.000026   0.000144
    24  H   -0.000858   0.000194  -0.000050  -0.000010   0.000002  -0.000019
    25  O   -0.000915  -0.000013   0.000032   0.000053   0.000001  -0.000011
    26  C   -0.011522  -0.051673   0.001344   0.013631  -0.001935  -0.002509
    27  H   -0.002486   0.000536  -0.000074  -0.000198   0.000003   0.000033
    28  N   -0.172594   0.036732  -0.006663  -0.007140  -0.000320  -0.004266
    29  C   -0.059182   0.061360  -0.015268  -0.017057   0.000671   0.003415
    30  O    0.031143  -0.011838   0.003149   0.001798   0.000014  -0.000598
    31  H   -0.002732   0.000978  -0.000281  -0.000134   0.000000   0.000064
    32  H    0.000449  -0.000094   0.000008   0.000008  -0.000001   0.000000
    33  Cl   0.217894  -0.062775   0.025378   0.050672   0.001525  -0.001761
    34  H   -0.268146   0.719444  -0.193472  -0.023314  -0.008081   0.018132
    35  H    1.162230  -0.455872   0.110726   0.014974   0.002466  -0.008801
    36  O   -0.225902   0.080200  -0.046905  -0.000544  -0.001702   0.010047
    37  H   -0.079350   0.043056  -0.014072  -0.000407   0.000054  -0.000301
    38  H   -0.009802  -0.010725  -0.000856   0.000479  -0.000274  -0.000839
    39  H   -0.014172   0.006144  -0.008851  -0.004246  -0.000300  -0.000527
    40  H    0.014444  -0.005893   0.002497   0.004765   0.000504  -0.002397
               7          8          9         10         11         12
     1  C   -0.139087  -0.042684   0.153771  -0.056242  -8.430626   0.071799
     2  C   -0.210517  -0.010554  -0.029463  -0.034058   3.270122  -0.057660
     3  C   -0.257579   0.004421  -0.010041  -0.000772  -1.069116   0.037396
     4  H   -0.004658  -0.004894   0.000415   0.004190  -0.077182   0.007123
     5  H   -0.004597  -0.000382   0.005660  -0.002591  -0.018722  -0.000195
     6  H   -0.007878  -0.003624   0.007113   0.000506  -0.012002  -0.001564
     7  C    5.882519   0.408268   0.359137   0.418856   0.395468  -0.011585
     8  H    0.408268   0.551137  -0.048644  -0.018562   0.021825  -0.000723
     9  H    0.359137  -0.048644   0.550995  -0.042781  -0.100318   0.001759
    10  H    0.418856  -0.018562  -0.042781   0.539084   0.033543   0.000515
    11  C    0.395468   0.021825  -0.100318   0.033543  10.441278   0.292374
    12  O   -0.011585  -0.000723   0.001759   0.000515   0.292374   7.924309
    13  N    0.068218   0.001925  -0.013252   0.006480   0.834988  -0.036412
    14  H   -0.024276  -0.000988   0.000984   0.002205  -0.046957   0.005673
    15  H    0.001620  -0.000116  -0.000627  -0.000217  -0.059993   0.000886
    16  Cu  -0.085133  -0.000115  -0.005703  -0.000091  -0.131234   0.121202
    17  H   -0.000006  -0.000001   0.000000   0.000000  -0.000879  -0.000209
    18  H    0.000040  -0.000002   0.000001   0.000005  -0.003630   0.001135
    19  H    0.000009   0.000000   0.000015  -0.000006  -0.003596   0.000520
    20  C    0.000073   0.000019  -0.000057   0.000008   0.004467  -0.004647
    21  C    0.000591  -0.000028  -0.000163   0.000071   0.036003   0.013071
    22  H   -0.000041  -0.000004   0.000010   0.000000   0.000548  -0.000429
    23  C   -0.000132   0.000002   0.000002   0.000002   0.004146   0.000964
    24  H    0.000006   0.000003   0.000003   0.000000   0.000381   0.000051
    25  O    0.000007  -0.000007   0.000008   0.000001   0.003954   0.000418
    26  C    0.002869  -0.000481  -0.001085   0.000586   0.259490   0.058061
    27  H   -0.000006   0.000001  -0.000003   0.000001   0.001335  -0.000382
    28  N   -0.003649  -0.000073   0.000263  -0.000034   0.097391  -0.043912
    29  C   -0.002559   0.000538   0.000283  -0.000278  -0.096045  -0.012102
    30  O    0.000381  -0.000065   0.000014   0.000018  -0.002745  -0.012489
    31  H   -0.000081  -0.000003  -0.000001  -0.000002  -0.000466   0.000548
    32  H    0.000004   0.000000  -0.000001   0.000000  -0.000187   0.000223
    33  Cl  -0.003211   0.000317   0.000245  -0.000307  -0.209406   0.002589
    34  H   -0.028865  -0.012113   0.013167  -0.021667   0.008351  -0.002509
    35  H   -0.052580  -0.001023   0.009333   0.000182  -0.299011  -0.004832
    36  O    0.036563   0.001629  -0.029650   0.004977   0.476030  -0.125491
    37  H   -0.002837   0.000692  -0.001053   0.000017   0.052527  -0.009476
    38  H    0.001871   0.000068  -0.000314  -0.000009  -0.003504   0.016260
    39  H    0.000012   0.000004   0.000064  -0.000078   0.028569  -0.000872
    40  H   -0.000684  -0.000115   0.000314   0.000013   0.007542  -0.002882
              13         14         15         16         17         18
     1  C   -3.052025  -0.046910   0.091363  -1.442024   0.001993   0.004734
     2  C    1.507794   0.067101  -0.042167   0.933517  -0.000493  -0.001289
     3  C   -0.220694   0.016304   0.016631  -0.234863  -0.000036   0.000741
     4  H    0.001023  -0.000579   0.003386  -0.055334   0.000192   0.001108
     5  H    0.000013   0.001017   0.000203  -0.008944  -0.000009   0.000035
     6  H   -0.004334   0.006843  -0.001711   0.041735   0.000000  -0.000042
     7  C    0.068218  -0.024276   0.001620  -0.085133  -0.000006   0.000040
     8  H    0.001925  -0.000988  -0.000116  -0.000115  -0.000001  -0.000002
     9  H   -0.013252   0.000984  -0.000627  -0.005703   0.000000   0.000001
    10  H    0.006480   0.002205  -0.000217  -0.000091   0.000000   0.000005
    11  C    0.834988  -0.046957  -0.059993  -0.131234  -0.000879  -0.003630
    12  O   -0.036412   0.005673   0.000886   0.121202  -0.000209   0.001135
    13  N    7.267397   0.312573   0.347824   0.083749  -0.000749   0.000875
    14  H    0.312573   0.443217  -0.040859   0.052927   0.000052   0.000472
    15  H    0.347824  -0.040859   0.350398  -0.015235  -0.000177  -0.000036
    16  Cu   0.083749   0.052927  -0.015235  30.410091   0.010212   0.031393
    17  H   -0.000749   0.000052  -0.000177   0.010212   0.507142  -0.008066
    18  H    0.000875   0.000472  -0.000036   0.031393  -0.008066   0.585490
    19  H   -0.000507  -0.000062   0.000064   0.007405   0.010420  -0.044100
    20  C    0.003953   0.000204  -0.000163   0.066201  -0.087611   0.380289
    21  C    0.012651   0.000710   0.001146  -0.329683   0.642291   0.026163
    22  H   -0.000327  -0.000042  -0.000039   0.000521   0.012808  -0.005430
    23  C    0.002004   0.000997   0.000147  -0.051028  -0.169145   0.022314
    24  H    0.000451  -0.000061   0.000137  -0.003807  -0.010924  -0.002782
    25  O   -0.000475  -0.000089   0.000227  -0.029373  -0.013384   0.000648
    26  C   -0.105724   0.003240  -0.004818  -0.194912  -0.008884  -0.053349
    27  H    0.000163   0.000018  -0.000007  -0.005575  -0.012814  -0.030788
    28  N    0.021884  -0.003232   0.001462  -0.099962  -0.016941  -0.007421
    29  C    0.085022  -0.000468   0.004952  -0.141438  -0.108419  -0.016994
    30  O   -0.040941  -0.002209  -0.004584   0.245649  -0.000253  -0.000162
    31  H   -0.000139   0.000198  -0.000241   0.007966   0.001691  -0.000124
    32  H    0.000044   0.000022   0.000005  -0.000310  -0.012205   0.005007
    33  Cl  -0.036459   0.045450   0.003647  -0.003218   0.000126  -0.004497
    34  H    0.017302  -0.024648   0.003354   0.042191  -0.000017  -0.000089
    35  H   -0.196219   0.009704  -0.000675  -0.044104   0.000159   0.000070
    36  O    0.016731   0.003840  -0.001122  -0.004728  -0.000011   0.000082
    37  H    0.002859   0.000289  -0.001542   0.000122   0.000049   0.000039
    38  H   -0.006924  -0.000349   0.000293   0.055544   0.018790   0.004250
    39  H   -0.007917  -0.010228   0.001440  -0.095838  -0.004390  -0.036127
    40  H   -0.002578  -0.001502   0.000424  -0.056451   0.001008  -0.002162
              19         20         21         22         23         24
     1  C    0.007018  -0.021585  -0.061623   0.000615  -0.004226  -0.000858
     2  C   -0.001810   0.005927   0.008597   0.000121   0.000973   0.000194
     3  C    0.000191  -0.000946  -0.003607   0.000083   0.000542  -0.000050
     4  H    0.000254  -0.002203   0.000537   0.000072  -0.000444  -0.000010
     5  H   -0.000018   0.000010  -0.000111   0.000005   0.000026   0.000002
     6  H   -0.000034   0.000569  -0.000658  -0.000018   0.000144  -0.000019
     7  C    0.000009   0.000073   0.000591  -0.000041  -0.000132   0.000006
     8  H    0.000000   0.000019  -0.000028  -0.000004   0.000002   0.000003
     9  H    0.000015  -0.000057  -0.000163   0.000010   0.000002   0.000003
    10  H   -0.000006   0.000008   0.000071   0.000000   0.000002   0.000000
    11  C   -0.003596   0.004467   0.036003   0.000548   0.004146   0.000381
    12  O    0.000520  -0.004647   0.013071  -0.000429   0.000964   0.000051
    13  N   -0.000507   0.003953   0.012651  -0.000327   0.002004   0.000451
    14  H   -0.000062   0.000204   0.000710  -0.000042   0.000997  -0.000061
    15  H    0.000064  -0.000163   0.001146  -0.000039   0.000147   0.000137
    16  Cu   0.007405   0.066201  -0.329683   0.000521  -0.051028  -0.003807
    17  H    0.010420  -0.087611   0.642291   0.012808  -0.169145  -0.010924
    18  H   -0.044100   0.380289   0.026163  -0.005430   0.022314  -0.002782
    19  H    0.522090   0.368289   0.104576   0.007584  -0.057368  -0.002645
    20  C    0.368289   6.274148  -1.411092  -0.027604  -0.085331   0.043489
    21  C    0.104576  -1.411092  12.127029   0.147977  -0.535753  -0.122961
    22  H    0.007584  -0.027604   0.147977   0.529960   0.328617  -0.046059
    23  C   -0.057368  -0.085331  -0.535753   0.328617   6.258816   0.431391
    24  H   -0.002645   0.043489  -0.122961  -0.046059   0.431391   0.548277
    25  O   -0.000078   0.031630  -0.070675   0.000165  -0.014853   0.004275
    26  C   -0.035781   0.998549  -4.798673  -0.054689  -0.428994   0.049032
    27  H   -0.036753   0.448204  -0.132221   0.005921   0.028213   0.002456
    28  N   -0.021080  -0.038712  -0.067333  -0.003859   0.150354   0.001979
    29  C   -0.017339  -0.180624  -0.109347  -0.032839   0.497747  -0.014378
    30  O   -0.000418   0.020575  -0.032813   0.001842  -0.026224   0.000414
    31  H   -0.000180  -0.012947  -0.000231  -0.000061   0.013490  -0.007497
    32  H    0.001726  -0.001390  -0.090887  -0.026451   0.409298  -0.018958
    33  Cl   0.000763   0.002921  -0.047707   0.000017  -0.001674   0.000628
    34  H   -0.000021   0.000037  -0.000259   0.000020  -0.000038   0.000008
    35  H    0.000182  -0.000969  -0.000755   0.000043  -0.000288  -0.000135
    36  O    0.000027   0.000450  -0.003184  -0.000023  -0.000087   0.000020
    37  H   -0.000189   0.000160  -0.000342   0.000071  -0.000135  -0.000091
    38  H    0.005507  -0.038784   0.245545   0.003417  -0.118452  -0.005771
    39  H    0.005398   0.006243   0.039460  -0.000791  -0.033516   0.001940
    40  H   -0.000993  -0.011275   0.033636   0.002519   0.003981   0.000227
              25         26         27         28         29         30
     1  C   -0.000915  -0.011522  -0.002486  -0.172594  -0.059182   0.031143
     2  C   -0.000013  -0.051673   0.000536   0.036732   0.061360  -0.011838
     3  C    0.000032   0.001344  -0.000074  -0.006663  -0.015268   0.003149
     4  H    0.000053   0.013631  -0.000198  -0.007140  -0.017057   0.001798
     5  H    0.000001  -0.001935   0.000003  -0.000320   0.000671   0.000014
     6  H   -0.000011  -0.002509   0.000033  -0.004266   0.003415  -0.000598
     7  C    0.000007   0.002869  -0.000006  -0.003649  -0.002559   0.000381
     8  H   -0.000007  -0.000481   0.000001  -0.000073   0.000538  -0.000065
     9  H    0.000008  -0.001085  -0.000003   0.000263   0.000283   0.000014
    10  H    0.000001   0.000586   0.000001  -0.000034  -0.000278   0.000018
    11  C    0.003954   0.259490   0.001335   0.097391  -0.096045  -0.002745
    12  O    0.000418   0.058061  -0.000382  -0.043912  -0.012102  -0.012489
    13  N   -0.000475  -0.105724   0.000163   0.021884   0.085022  -0.040941
    14  H   -0.000089   0.003240   0.000018  -0.003232  -0.000468  -0.002209
    15  H    0.000227  -0.004818  -0.000007   0.001462   0.004952  -0.004584
    16  Cu  -0.029373  -0.194912  -0.005575  -0.099962  -0.141438   0.245649
    17  H   -0.013384  -0.008884  -0.012814  -0.016941  -0.108419  -0.000253
    18  H    0.000648  -0.053349  -0.030788  -0.007421  -0.016994  -0.000162
    19  H   -0.000078  -0.035781  -0.036753  -0.021080  -0.017339  -0.000418
    20  C    0.031630   0.998549   0.448204  -0.038712  -0.180624   0.020575
    21  C   -0.070675  -4.798673  -0.132221  -0.067333  -0.109347  -0.032813
    22  H    0.000165  -0.054689   0.005921  -0.003859  -0.032839   0.001842
    23  C   -0.014853  -0.428994   0.028213   0.150354   0.497747  -0.026224
    24  H    0.004275   0.049032   0.002456   0.001979  -0.014378   0.000414
    25  O    7.813054   0.129440   0.000483  -0.012173   0.199877  -0.079001
    26  C    0.129440  15.784110   0.009148  -0.952753  -4.119926   0.102368
    27  H    0.000483   0.009148   0.545291   0.019140   0.002481   0.000575
    28  N   -0.012173  -0.952753   0.019140   7.031706   0.401763  -0.030668
    29  C    0.199877  -4.119926   0.002481   0.401763   9.104625   0.206509
    30  O   -0.079001   0.102368   0.000575  -0.030668   0.206509   7.925564
    31  H    0.232659  -0.135134  -0.000387   0.002138   0.136548  -0.010511
    32  H   -0.003563   0.054303  -0.004263  -0.011617  -0.001544  -0.000540
    33  Cl  -0.000901  -0.065963  -0.000185  -0.064001   0.075788  -0.034510
    34  H   -0.000002  -0.004571   0.000011   0.002188   0.002996   0.000099
    35  H    0.000385   0.013933  -0.000077  -0.001776  -0.013140   0.002011
    36  O   -0.000058  -0.018186   0.000002  -0.006239   0.010093  -0.000540
    37  H    0.000015   0.006081   0.000029  -0.000206  -0.004049   0.000588
    38  H   -0.010684   0.283050  -0.008409  -0.047697  -0.108401  -0.008735
    39  H   -0.002930  -0.075599  -0.000182   0.355263   0.085942  -0.001350
    40  H   -0.000050  -0.027753  -0.000408   0.353886   0.018470   0.001073
              31         32         33         34         35         36
     1  C   -0.002732   0.000449   0.217894  -0.268146   1.162230  -0.225902
     2  C    0.000978  -0.000094  -0.062775   0.719444  -0.455872   0.080200
     3  C   -0.000281   0.000008   0.025378  -0.193472   0.110726  -0.046905
     4  H   -0.000134   0.000008   0.050672  -0.023314   0.014974  -0.000544
     5  H    0.000000  -0.000001   0.001525  -0.008081   0.002466  -0.001702
     6  H    0.000064   0.000000  -0.001761   0.018132  -0.008801   0.010047
     7  C   -0.000081   0.000004  -0.003211  -0.028865  -0.052580   0.036563
     8  H   -0.000003   0.000000   0.000317  -0.012113  -0.001023   0.001629
     9  H   -0.000001  -0.000001   0.000245   0.013167   0.009333  -0.029650
    10  H   -0.000002   0.000000  -0.000307  -0.021667   0.000182   0.004977
    11  C   -0.000466  -0.000187  -0.209406   0.008351  -0.299011   0.476030
    12  O    0.000548   0.000223   0.002589  -0.002509  -0.004832  -0.125491
    13  N   -0.000139   0.000044  -0.036459   0.017302  -0.196219   0.016731
    14  H    0.000198   0.000022   0.045450  -0.024648   0.009704   0.003840
    15  H   -0.000241   0.000005   0.003647   0.003354  -0.000675  -0.001122
    16  Cu   0.007966  -0.000310  -0.003218   0.042191  -0.044104  -0.004728
    17  H    0.001691  -0.012205   0.000126  -0.000017   0.000159  -0.000011
    18  H   -0.000124   0.005007  -0.004497  -0.000089   0.000070   0.000082
    19  H   -0.000180   0.001726   0.000763  -0.000021   0.000182   0.000027
    20  C   -0.012947  -0.001390   0.002921   0.000037  -0.000969   0.000450
    21  C   -0.000231  -0.090887  -0.047707  -0.000259  -0.000755  -0.003184
    22  H   -0.000061  -0.026451   0.000017   0.000020   0.000043  -0.000023
    23  C    0.013490   0.409298  -0.001674  -0.000038  -0.000288  -0.000087
    24  H   -0.007497  -0.018958   0.000628   0.000008  -0.000135   0.000020
    25  O    0.232659  -0.003563  -0.000901  -0.000002   0.000385  -0.000058
    26  C   -0.135134   0.054303  -0.065963  -0.004571   0.013933  -0.018186
    27  H   -0.000387  -0.004263  -0.000185   0.000011  -0.000077   0.000002
    28  N    0.002138  -0.011617  -0.064001   0.002188  -0.001776  -0.006239
    29  C    0.136548  -0.001544   0.075788   0.002996  -0.013140   0.010093
    30  O   -0.010511  -0.000540  -0.034510   0.000099   0.002011  -0.000540
    31  H    0.412306   0.000607  -0.000142   0.000053   0.000016   0.000021
    32  H    0.000607   0.523311  -0.000218  -0.000006   0.000024  -0.000015
    33  Cl  -0.000142  -0.000218  17.648234  -0.003798  -0.000456  -0.000180
    34  H    0.000053  -0.000006  -0.003798   0.556651  -0.027622  -0.003034
    35  H    0.000016   0.000024  -0.000456  -0.027622   0.447490  -0.013715
    36  O    0.000021  -0.000015  -0.000180  -0.003034  -0.013715   7.693642
    37  H    0.000007  -0.000011  -0.001271  -0.000003   0.002664   0.282625
    38  H    0.003396  -0.001148   0.006228  -0.000731   0.000300  -0.002363
    39  H    0.001937  -0.000695   0.057497   0.001539   0.000157  -0.001082
    40  H    0.000070  -0.000344   0.001101   0.000405   0.001573  -0.000969
              37         38         39         40
     1  C   -0.079350  -0.009802  -0.014172   0.014444
     2  C    0.043056  -0.010725   0.006144  -0.005893
     3  C   -0.014072  -0.000856  -0.008851   0.002497
     4  H   -0.000407   0.000479  -0.004246   0.004765
     5  H    0.000054  -0.000274  -0.000300   0.000504
     6  H   -0.000301  -0.000839  -0.000527  -0.002397
     7  C   -0.002837   0.001871   0.000012  -0.000684
     8  H    0.000692   0.000068   0.000004  -0.000115
     9  H   -0.001053  -0.000314   0.000064   0.000314
    10  H    0.000017  -0.000009  -0.000078   0.000013
    11  C    0.052527  -0.003504   0.028569   0.007542
    12  O   -0.009476   0.016260  -0.000872  -0.002882
    13  N    0.002859  -0.006924  -0.007917  -0.002578
    14  H    0.000289  -0.000349  -0.010228  -0.001502
    15  H   -0.001542   0.000293   0.001440   0.000424
    16  Cu   0.000122   0.055544  -0.095838  -0.056451
    17  H    0.000049   0.018790  -0.004390   0.001008
    18  H    0.000039   0.004250  -0.036127  -0.002162
    19  H   -0.000189   0.005507   0.005398  -0.000993
    20  C    0.000160  -0.038784   0.006243  -0.011275
    21  C   -0.000342   0.245545   0.039460   0.033636
    22  H    0.000071   0.003417  -0.000791   0.002519
    23  C   -0.000135  -0.118452  -0.033516   0.003981
    24  H   -0.000091  -0.005771   0.001940   0.000227
    25  O    0.000015  -0.010684  -0.002930  -0.000050
    26  C    0.006081   0.283050  -0.075599  -0.027753
    27  H    0.000029  -0.008409  -0.000182  -0.000408
    28  N   -0.000206  -0.047697   0.355263   0.353886
    29  C   -0.004049  -0.108401   0.085942   0.018470
    30  O    0.000588  -0.008735  -0.001350   0.001073
    31  H    0.000007   0.003396   0.001937   0.000070
    32  H   -0.000011  -0.001148  -0.000695  -0.000344
    33  Cl  -0.001271   0.006228   0.057497   0.001101
    34  H   -0.000003  -0.000731   0.001539   0.000405
    35  H    0.002664   0.000300   0.000157   0.001573
    36  O    0.282625  -0.002363  -0.001082  -0.000969
    37  H    0.356609  -0.003568   0.000107   0.000214
    38  H   -0.003568   0.465216   0.005511  -0.016185
    39  H    0.000107   0.005511   0.447661  -0.017056
    40  H    0.000214  -0.016185  -0.017056   0.361055
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.045494   0.035913  -0.005741  -0.015508   0.001051   0.002375
     2  C    0.035913  -0.031065   0.007560   0.008828  -0.000440  -0.001559
     3  C   -0.005741   0.007560  -0.004327  -0.002151   0.000340   0.000727
     4  H   -0.015508   0.008828  -0.002151  -0.001424  -0.000611   0.000390
     5  H    0.001051  -0.000440   0.000340  -0.000611   0.000062   0.000190
     6  H    0.002375  -0.001559   0.000727   0.000390   0.000190  -0.000203
     7  C    0.004934  -0.000686   0.001165   0.001024   0.000116   0.000043
     8  H    0.000217   0.000051   0.000059  -0.000059   0.000035   0.000043
     9  H   -0.001324   0.000733  -0.000331  -0.000216  -0.000001   0.000036
    10  H   -0.000297   0.000125  -0.000048   0.000414  -0.000176  -0.000075
    11  C   -0.001933  -0.010871  -0.001111   0.009453  -0.001285  -0.001957
    12  O    0.014824  -0.002345   0.001259  -0.000761   0.000220   0.000376
    13  N   -0.056927   0.011092  -0.001879   0.000497  -0.000632   0.000211
    14  H   -0.002699   0.001411  -0.001118   0.000776  -0.000126  -0.000067
    15  H    0.002412  -0.000353   0.000229  -0.000353   0.000052   0.000051
    16  Cu   0.028138  -0.007072   0.000809   0.001372   0.000267  -0.000443
    17  H    0.000016  -0.000004  -0.000003   0.000004   0.000000   0.000000
    18  H    0.000039  -0.000011   0.000014  -0.000004   0.000002   0.000006
    19  H   -0.000113   0.000020  -0.000015   0.000008  -0.000001  -0.000003
    20  C   -0.000240  -0.000010  -0.000018   0.000051  -0.000004  -0.000004
    21  C   -0.001431  -0.000056  -0.000180   0.000229  -0.000016  -0.000067
    22  H    0.000034  -0.000003   0.000002  -0.000003   0.000000   0.000001
    23  C    0.000327  -0.000044   0.000015   0.000001   0.000001   0.000003
    24  H   -0.000018   0.000002  -0.000001   0.000001   0.000000   0.000000
    25  O    0.000076  -0.000003   0.000005  -0.000009   0.000001   0.000002
    26  C    0.008310  -0.004048  -0.000726   0.002932  -0.000071  -0.000451
    27  H    0.000022  -0.000002   0.000003  -0.000005   0.000000   0.000001
    28  N   -0.003548   0.000486  -0.000826   0.000271  -0.000096  -0.000157
    29  C   -0.005116   0.002499   0.000411  -0.001713   0.000045   0.000251
    30  O    0.003692  -0.000826   0.000162   0.000137   0.000013  -0.000019
    31  H   -0.000018   0.000041   0.000005  -0.000025   0.000001   0.000003
    32  H   -0.000021  -0.000001  -0.000002   0.000004   0.000000  -0.000001
    33  Cl   0.017869  -0.002994   0.003201  -0.002694   0.000423   0.000281
    34  H    0.008126  -0.004990   0.001147  -0.000274   0.000357  -0.000077
    35  H   -0.000697   0.001603  -0.000621  -0.000254   0.000009  -0.000024
    36  O    0.005008  -0.001618   0.000800  -0.000105   0.000086   0.000043
    37  H    0.000909  -0.000475   0.000131   0.000094  -0.000003  -0.000067
    38  H    0.000646   0.000063   0.000070  -0.000057   0.000011  -0.000003
    39  H   -0.001143   0.000283  -0.000088  -0.000027  -0.000019  -0.000021
    40  H    0.002155  -0.000417   0.000214  -0.000136   0.000031   0.000032
               7          8          9         10         11         12
     1  C    0.004934   0.000217  -0.001324  -0.000297  -0.001933   0.014824
     2  C   -0.000686   0.000051   0.000733   0.000125  -0.010871  -0.002345
     3  C    0.001165   0.000059  -0.000331  -0.000048  -0.001111   0.001259
     4  H    0.001024  -0.000059  -0.000216   0.000414   0.009453  -0.000761
     5  H    0.000116   0.000035  -0.000001  -0.000176  -0.001285   0.000220
     6  H    0.000043   0.000043   0.000036  -0.000075  -0.001957   0.000376
     7  C   -0.007307  -0.000009   0.000546  -0.000660  -0.003969   0.000027
     8  H   -0.000009   0.000082  -0.000022  -0.000120  -0.000780   0.000071
     9  H    0.000546  -0.000022  -0.000073   0.000081   0.000685   0.000006
    10  H   -0.000660  -0.000120   0.000081   0.000355   0.001003  -0.000095
    11  C   -0.003969  -0.000780   0.000685   0.001003   0.035123  -0.021550
    12  O    0.000027   0.000071   0.000006  -0.000095  -0.021550   0.065869
    13  N   -0.000476  -0.000031  -0.000190   0.000169   0.037024  -0.015979
    14  H    0.000193  -0.000031  -0.000011   0.000092   0.003301  -0.000968
    15  H    0.000031   0.000029   0.000006  -0.000041  -0.002562   0.000766
    16  Cu   0.003301   0.000194   0.000028  -0.000064  -0.014731  -0.011534
    17  H   -0.000001   0.000000   0.000000   0.000000  -0.000021  -0.000029
    18  H   -0.000006   0.000000   0.000001  -0.000001  -0.000215   0.000032
    19  H   -0.000002   0.000000   0.000000   0.000000   0.000153  -0.000102
    20  C   -0.000004   0.000000  -0.000001   0.000000   0.000349  -0.000154
    21  C    0.000002  -0.000003   0.000002   0.000002   0.003303  -0.002767
    22  H    0.000001   0.000000   0.000000   0.000000  -0.000045   0.000044
    23  C    0.000001   0.000000   0.000001   0.000000  -0.000528   0.000114
    24  H    0.000000   0.000000   0.000000   0.000000   0.000025  -0.000018
    25  O    0.000000   0.000000   0.000000   0.000000  -0.000162   0.000136
    26  C   -0.000586  -0.000039   0.000094   0.000001  -0.003250  -0.015421
    27  H    0.000001   0.000000   0.000000   0.000000  -0.000019   0.000041
    28  N    0.000431  -0.000002  -0.000027   0.000026   0.011951  -0.008730
    29  C    0.000378   0.000021  -0.000056  -0.000001   0.001714   0.010850
    30  O   -0.000049   0.000002   0.000009  -0.000004  -0.003076   0.000702
    31  H    0.000008   0.000001  -0.000001   0.000000  -0.000020   0.000183
    32  H    0.000000   0.000000   0.000000   0.000000   0.000036  -0.000039
    33  Cl   0.000072   0.000036   0.000037  -0.000091  -0.018614   0.006818
    34  H    0.000915   0.000219   0.000047  -0.000416  -0.004438   0.000513
    35  H    0.000660  -0.000078  -0.000052   0.000062   0.001698  -0.000181
    36  O   -0.000206   0.000056   0.000069  -0.000075  -0.007132   0.001453
    37  H    0.000028  -0.000010   0.000025   0.000011  -0.000194  -0.000108
    38  H   -0.000018   0.000001   0.000005  -0.000003  -0.001312   0.000386
    39  H    0.000054  -0.000001  -0.000007   0.000007   0.001885  -0.000378
    40  H    0.000039   0.000003   0.000008  -0.000008  -0.002412   0.000943
              13         14         15         16         17         18
     1  C   -0.056927  -0.002699   0.002412   0.028138   0.000016   0.000039
     2  C    0.011092   0.001411  -0.000353  -0.007072  -0.000004  -0.000011
     3  C   -0.001879  -0.001118   0.000229   0.000809  -0.000003   0.000014
     4  H    0.000497   0.000776  -0.000353   0.001372   0.000004  -0.000004
     5  H   -0.000632  -0.000126   0.000052   0.000267   0.000000   0.000002
     6  H    0.000211  -0.000067   0.000051  -0.000443   0.000000   0.000006
     7  C   -0.000476   0.000193   0.000031   0.003301  -0.000001  -0.000006
     8  H   -0.000031  -0.000031   0.000029   0.000194   0.000000   0.000000
     9  H   -0.000190  -0.000011   0.000006   0.000028   0.000000   0.000001
    10  H    0.000169   0.000092  -0.000041  -0.000064   0.000000  -0.000001
    11  C    0.037024   0.003301  -0.002562  -0.014731  -0.000021  -0.000215
    12  O   -0.015979  -0.000968   0.000766  -0.011534  -0.000029   0.000032
    13  N    0.124825   0.003571  -0.002964  -0.011617  -0.000004  -0.000104
    14  H    0.003571  -0.002348  -0.000542  -0.002234  -0.000001  -0.000014
    15  H   -0.002964  -0.000542  -0.001729  -0.000023  -0.000003   0.000008
    16  Cu  -0.011617  -0.002234  -0.000023   0.800129  -0.000313  -0.001243
    17  H   -0.000004  -0.000001  -0.000003  -0.000313  -0.000191  -0.000073
    18  H   -0.000104  -0.000014   0.000008  -0.001243  -0.000073  -0.000453
    19  H    0.000012   0.000005  -0.000006  -0.000522  -0.000031  -0.000112
    20  C    0.000047   0.000034  -0.000019  -0.001120   0.000017  -0.001198
    21  C    0.001641   0.000103  -0.000133   0.001436  -0.000647  -0.001151
    22  H   -0.000010  -0.000002   0.000003   0.000027  -0.000004   0.000032
    23  C    0.000105  -0.000018   0.000027   0.003400   0.000345   0.000698
    24  H    0.000003   0.000002  -0.000003  -0.000030   0.000005  -0.000013
    25  O   -0.000091  -0.000021   0.000050  -0.000049  -0.000020   0.000023
    26  C    0.018619   0.000409  -0.000604   0.020675   0.000144  -0.001596
    27  H    0.000001  -0.000001   0.000002   0.000461   0.000089   0.000387
    28  N    0.007551   0.000418  -0.000457  -0.013101   0.000400   0.001999
    29  C   -0.012818  -0.000481   0.000379  -0.015317   0.000231   0.002192
    30  O   -0.000094  -0.000239   0.000387   0.001390   0.000012  -0.000018
    31  H   -0.000296  -0.000022   0.000024  -0.000451   0.000016   0.000048
    32  H    0.000013   0.000001  -0.000002  -0.000069  -0.000056  -0.000248
    33  Cl  -0.025650  -0.002913   0.002222  -0.023209   0.000034   0.000678
    34  H    0.000090  -0.000640   0.000396  -0.001459   0.000000   0.000005
    35  H   -0.000664   0.000082  -0.000312  -0.001401   0.000002   0.000002
    36  O   -0.000970  -0.000096   0.000137   0.001180  -0.000001   0.000004
    37  H    0.000267   0.000018   0.000001  -0.000534  -0.000001  -0.000001
    38  H   -0.000522  -0.000023   0.000040  -0.000657  -0.000053   0.000069
    39  H    0.000704   0.000182  -0.000106   0.000939   0.000034   0.000247
    40  H   -0.000516  -0.000136   0.000073   0.001747  -0.000003   0.000317
              19         20         21         22         23         24
     1  C   -0.000113  -0.000240  -0.001431   0.000034   0.000327  -0.000018
     2  C    0.000020  -0.000010  -0.000056  -0.000003  -0.000044   0.000002
     3  C   -0.000015  -0.000018  -0.000180   0.000002   0.000015  -0.000001
     4  H    0.000008   0.000051   0.000229  -0.000003   0.000001   0.000001
     5  H   -0.000001  -0.000004  -0.000016   0.000000   0.000001   0.000000
     6  H   -0.000003  -0.000004  -0.000067   0.000001   0.000003   0.000000
     7  C   -0.000002  -0.000004   0.000002   0.000001   0.000001   0.000000
     8  H    0.000000   0.000000  -0.000003   0.000000   0.000000   0.000000
     9  H    0.000000  -0.000001   0.000002   0.000000   0.000001   0.000000
    10  H    0.000000   0.000000   0.000002   0.000000   0.000000   0.000000
    11  C    0.000153   0.000349   0.003303  -0.000045  -0.000528   0.000025
    12  O   -0.000102  -0.000154  -0.002767   0.000044   0.000114  -0.000018
    13  N    0.000012   0.000047   0.001641  -0.000010   0.000105   0.000003
    14  H    0.000005   0.000034   0.000103  -0.000002  -0.000018   0.000002
    15  H   -0.000006  -0.000019  -0.000133   0.000003   0.000027  -0.000003
    16  Cu  -0.000522  -0.001120   0.001436   0.000027   0.003400  -0.000030
    17  H   -0.000031   0.000017  -0.000647  -0.000004   0.000345   0.000005
    18  H   -0.000112  -0.001198  -0.001151   0.000032   0.000698  -0.000013
    19  H   -0.000114   0.000391   0.000757   0.000004   0.000167   0.000002
    20  C    0.000391  -0.000809   0.008316  -0.000088   0.000166  -0.000029
    21  C    0.000757   0.008316   0.025391  -0.000505  -0.007500   0.000503
    22  H    0.000004  -0.000088  -0.000505   0.000000   0.000073   0.000004
    23  C    0.000167   0.000166  -0.007500   0.000073  -0.001801   0.000006
    24  H    0.000002  -0.000029   0.000503   0.000004   0.000006  -0.000046
    25  O   -0.000018   0.000011  -0.001226   0.000016   0.000156  -0.000013
    26  C   -0.000105  -0.004276  -0.008780   0.000283   0.001588   0.000090
    27  H    0.000051  -0.000164  -0.000812   0.000012  -0.000174  -0.000009
    28  N    0.000403   0.000984   0.002324  -0.000142  -0.001246   0.000014
    29  C   -0.000761  -0.000963  -0.010093   0.000245   0.003998  -0.000455
    30  O    0.000039  -0.000243  -0.000367  -0.000002  -0.000279   0.000021
    31  H   -0.000019   0.000000  -0.000481   0.000014   0.000244  -0.000033
    32  H    0.000047   0.000061   0.001839  -0.000057  -0.000559   0.000037
    33  Cl  -0.000068  -0.001173  -0.003786   0.000016   0.000203  -0.000019
    34  H   -0.000001  -0.000005  -0.000038   0.000000   0.000000   0.000000
    35  H   -0.000001   0.000002   0.000007   0.000000   0.000006   0.000000
    36  O   -0.000008  -0.000010  -0.000139   0.000005   0.000013  -0.000002
    37  H    0.000003  -0.000001   0.000032   0.000001  -0.000005   0.000000
    38  H   -0.000165  -0.000360  -0.002477   0.000055   0.001186  -0.000025
    39  H   -0.000015   0.001200   0.002358  -0.000002  -0.000246   0.000007
    40  H   -0.000105  -0.000670  -0.003710   0.000029  -0.000002  -0.000014
              25         26         27         28         29         30
     1  C    0.000076   0.008310   0.000022  -0.003548  -0.005116   0.003692
     2  C   -0.000003  -0.004048  -0.000002   0.000486   0.002499  -0.000826
     3  C    0.000005  -0.000726   0.000003  -0.000826   0.000411   0.000162
     4  H   -0.000009   0.002932  -0.000005   0.000271  -0.001713   0.000137
     5  H    0.000001  -0.000071   0.000000  -0.000096   0.000045   0.000013
     6  H    0.000002  -0.000451   0.000001  -0.000157   0.000251  -0.000019
     7  C    0.000000  -0.000586   0.000001   0.000431   0.000378  -0.000049
     8  H    0.000000  -0.000039   0.000000  -0.000002   0.000021   0.000002
     9  H    0.000000   0.000094   0.000000  -0.000027  -0.000056   0.000009
    10  H    0.000000   0.000001   0.000000   0.000026  -0.000001  -0.000004
    11  C   -0.000162  -0.003250  -0.000019   0.011951   0.001714  -0.003076
    12  O    0.000136  -0.015421   0.000041  -0.008730   0.010850   0.000702
    13  N   -0.000091   0.018619   0.000001   0.007551  -0.012818  -0.000094
    14  H   -0.000021   0.000409  -0.000001   0.000418  -0.000481  -0.000239
    15  H    0.000050  -0.000604   0.000002  -0.000457   0.000379   0.000387
    16  Cu  -0.000049   0.020675   0.000461  -0.013101  -0.015317   0.001390
    17  H   -0.000020   0.000144   0.000089   0.000400   0.000231   0.000012
    18  H    0.000023  -0.001596   0.000387   0.001999   0.002192  -0.000018
    19  H   -0.000018  -0.000105   0.000051   0.000403  -0.000761   0.000039
    20  C    0.000011  -0.004276  -0.000164   0.000984  -0.000963  -0.000243
    21  C   -0.001226  -0.008780  -0.000812   0.002324  -0.010093  -0.000367
    22  H    0.000016   0.000283   0.000012  -0.000142   0.000245  -0.000002
    23  C    0.000156   0.001588  -0.000174  -0.001246   0.003998  -0.000279
    24  H   -0.000013   0.000090  -0.000009   0.000014  -0.000455   0.000021
    25  O    0.000170  -0.000191   0.000019  -0.000381   0.001279  -0.000181
    26  C   -0.000191  -0.119989   0.000925   0.045521   0.089791  -0.016418
    27  H    0.000019   0.000925   0.000014  -0.000595  -0.000028  -0.000010
    28  N   -0.000381   0.045521  -0.000595   0.102661  -0.034661  -0.001503
    29  C    0.001279   0.089791  -0.000028  -0.034661  -0.063524   0.015821
    30  O   -0.000181  -0.016418  -0.000010  -0.001503   0.015821   0.001445
    31  H    0.000154   0.002887   0.000003  -0.000589  -0.002259   0.000504
    32  H   -0.000011  -0.001648  -0.000004   0.000274   0.000197  -0.000011
    33  Cl   0.000218  -0.012687  -0.000028  -0.025141   0.012416   0.002652
    34  H    0.000003  -0.000412   0.000000  -0.000265   0.000284   0.000010
    35  H   -0.000005   0.000634   0.000000  -0.000139  -0.000410   0.000082
    36  O    0.000004  -0.001179   0.000001  -0.000138   0.000755  -0.000038
    37  H    0.000002  -0.000279  -0.000001   0.000035   0.000289  -0.000027
    38  H    0.000052  -0.000342   0.000073  -0.000045   0.001921   0.000045
    39  H   -0.000101   0.008351  -0.000126  -0.002962  -0.007339   0.000276
    40  H    0.000066  -0.002980   0.000048  -0.003303   0.004234  -0.000001
              31         32         33         34         35         36
     1  C   -0.000018  -0.000021   0.017869   0.008126  -0.000697   0.005008
     2  C    0.000041  -0.000001  -0.002994  -0.004990   0.001603  -0.001618
     3  C    0.000005  -0.000002   0.003201   0.001147  -0.000621   0.000800
     4  H   -0.000025   0.000004  -0.002694  -0.000274  -0.000254  -0.000105
     5  H    0.000001   0.000000   0.000423   0.000357   0.000009   0.000086
     6  H    0.000003  -0.000001   0.000281  -0.000077  -0.000024   0.000043
     7  C    0.000008   0.000000   0.000072   0.000915   0.000660  -0.000206
     8  H    0.000001   0.000000   0.000036   0.000219  -0.000078   0.000056
     9  H   -0.000001   0.000000   0.000037   0.000047  -0.000052   0.000069
    10  H    0.000000   0.000000  -0.000091  -0.000416   0.000062  -0.000075
    11  C   -0.000020   0.000036  -0.018614  -0.004438   0.001698  -0.007132
    12  O    0.000183  -0.000039   0.006818   0.000513  -0.000181   0.001453
    13  N   -0.000296   0.000013  -0.025650   0.000090  -0.000664  -0.000970
    14  H   -0.000022   0.000001  -0.002913  -0.000640   0.000082  -0.000096
    15  H    0.000024  -0.000002   0.002222   0.000396  -0.000312   0.000137
    16  Cu  -0.000451  -0.000069  -0.023209  -0.001459  -0.001401   0.001180
    17  H    0.000016  -0.000056   0.000034   0.000000   0.000002  -0.000001
    18  H    0.000048  -0.000248   0.000678   0.000005   0.000002   0.000004
    19  H   -0.000019   0.000047  -0.000068  -0.000001  -0.000001  -0.000008
    20  C    0.000000   0.000061  -0.001173  -0.000005   0.000002  -0.000010
    21  C   -0.000481   0.001839  -0.003786  -0.000038   0.000007  -0.000139
    22  H    0.000014  -0.000057   0.000016   0.000000   0.000000   0.000005
    23  C    0.000244  -0.000559   0.000203   0.000000   0.000006   0.000013
    24  H   -0.000033   0.000037  -0.000019   0.000000   0.000000  -0.000002
    25  O    0.000154  -0.000011   0.000218   0.000003  -0.000005   0.000004
    26  C    0.002887  -0.001648  -0.012687  -0.000412   0.000634  -0.001179
    27  H    0.000003  -0.000004  -0.000028   0.000000   0.000000   0.000001
    28  N   -0.000589   0.000274  -0.025141  -0.000265  -0.000139  -0.000138
    29  C   -0.002259   0.000197   0.012416   0.000284  -0.000410   0.000755
    30  O    0.000504  -0.000011   0.002652   0.000010   0.000082  -0.000038
    31  H   -0.000291  -0.000002   0.000272   0.000007  -0.000020   0.000015
    32  H   -0.000002   0.000482  -0.000030   0.000000   0.000000  -0.000002
    33  Cl   0.000272  -0.000030   0.141124   0.001022   0.000157   0.000202
    34  H    0.000007   0.000000   0.001022  -0.000004  -0.000139   0.000117
    35  H   -0.000020   0.000000   0.000157  -0.000139   0.001107  -0.000131
    36  O    0.000015  -0.000002   0.000202   0.000117  -0.000131   0.002073
    37  H    0.000005   0.000001  -0.000080  -0.000044   0.000018   0.000133
    38  H    0.000054  -0.000109   0.000874   0.000019  -0.000010   0.000029
    39  H   -0.000193   0.000168  -0.003307  -0.000048  -0.000032  -0.000033
    40  H    0.000072  -0.000081   0.002683   0.000027   0.000024   0.000091
              37         38         39         40
     1  C    0.000909   0.000646  -0.001143   0.002155
     2  C   -0.000475   0.000063   0.000283  -0.000417
     3  C    0.000131   0.000070  -0.000088   0.000214
     4  H    0.000094  -0.000057  -0.000027  -0.000136
     5  H   -0.000003   0.000011  -0.000019   0.000031
     6  H   -0.000067  -0.000003  -0.000021   0.000032
     7  C    0.000028  -0.000018   0.000054   0.000039
     8  H   -0.000010   0.000001  -0.000001   0.000003
     9  H    0.000025   0.000005  -0.000007   0.000008
    10  H    0.000011  -0.000003   0.000007  -0.000008
    11  C   -0.000194  -0.001312   0.001885  -0.002412
    12  O   -0.000108   0.000386  -0.000378   0.000943
    13  N    0.000267  -0.000522   0.000704  -0.000516
    14  H    0.000018  -0.000023   0.000182  -0.000136
    15  H    0.000001   0.000040  -0.000106   0.000073
    16  Cu  -0.000534  -0.000657   0.000939   0.001747
    17  H   -0.000001  -0.000053   0.000034  -0.000003
    18  H   -0.000001   0.000069   0.000247   0.000317
    19  H    0.000003  -0.000165  -0.000015  -0.000105
    20  C   -0.000001  -0.000360   0.001200  -0.000670
    21  C    0.000032  -0.002477   0.002358  -0.003710
    22  H    0.000001   0.000055  -0.000002   0.000029
    23  C   -0.000005   0.001186  -0.000246  -0.000002
    24  H    0.000000  -0.000025   0.000007  -0.000014
    25  O    0.000002   0.000052  -0.000101   0.000066
    26  C   -0.000279  -0.000342   0.008351  -0.002980
    27  H   -0.000001   0.000073  -0.000126   0.000048
    28  N    0.000035  -0.000045  -0.002962  -0.003303
    29  C    0.000289   0.001921  -0.007339   0.004234
    30  O   -0.000027   0.000045   0.000276  -0.000001
    31  H    0.000005   0.000054  -0.000193   0.000072
    32  H    0.000001  -0.000109   0.000168  -0.000081
    33  Cl  -0.000080   0.000874  -0.003307   0.002683
    34  H   -0.000044   0.000019  -0.000048   0.000027
    35  H    0.000018  -0.000010  -0.000032   0.000024
    36  O    0.000133   0.000029  -0.000033   0.000091
    37  H   -0.000202  -0.000056   0.000013  -0.000021
    38  H   -0.000056   0.000142  -0.000465   0.000576
    39  H    0.000013  -0.000465  -0.003023  -0.000170
    40  H   -0.000021   0.000576  -0.000170  -0.001302
 Mulliken charges and spin densities:
               1          2
     1  C   -0.767048  -0.005177
     2  C    0.436287   0.000819
     3  C   -0.649479  -0.000855
     4  H    0.094222   0.000098
     5  H    0.198483  -0.000169
     6  H    0.197819  -0.000134
     7  C   -0.736550  -0.000008
     8  H    0.154354  -0.000064
     9  H    0.179604   0.000107
    10  H    0.166435   0.000174
    11  C    0.295287   0.005514
    12  O   -0.228502   0.024472
    13  N    0.129755   0.074008
    14  H    0.229420  -0.004151
    15  H    0.344720  -0.002889
    16  Cu  -0.071322   0.758299
    17  H    0.248687  -0.000109
    18  H    0.152197   0.000345
    19  H    0.180939  -0.000224
    20  C   -0.730474   0.000068
    21  C    0.380051   0.001881
    22  H    0.155770   0.000041
    23  C   -0.626481   0.000442
    24  H    0.151644  -0.000008
    25  O   -0.178098  -0.000039
    26  C   -0.614319   0.005176
    27  H    0.171175   0.000179
    28  N    0.148173   0.077694
    29  C    0.172320  -0.005793
    30  O   -0.242589   0.003994
    31  H    0.356601  -0.000158
    32  H    0.179408   0.000206
    33  Cl  -0.598381   0.071028
    34  H    0.237058   0.000057
    35  H    0.343426   0.000982
    36  O   -0.131251   0.000392
    37  H    0.370027  -0.000092
    38  H    0.288797  -0.000382
    39  H    0.271859  -0.003147
    40  H    0.339976  -0.002576
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.423622  -0.004195
     2  C    0.673345   0.000875
     3  C   -0.158955  -0.001060
     7  C   -0.236157   0.000209
    11  C    0.295287   0.005514
    12  O   -0.228502   0.024472
    13  N    0.703895   0.066968
    16  Cu  -0.071322   0.758299
    20  C   -0.226163   0.000368
    21  C    0.628738   0.001772
    23  C   -0.139660   0.000681
    25  O    0.178503  -0.000197
    26  C   -0.325522   0.004794
    28  N    0.760007   0.071971
    29  C    0.172320  -0.005793
    30  O   -0.242589   0.003994
    33  Cl  -0.598381   0.071028
    36  O    0.238776   0.000300
 APT charges:
               1
     1  C    0.192924
     2  C    0.215555
     3  C    0.016236
     4  H   -0.015211
     5  H    0.000062
     6  H   -0.013581
     7  C    0.053095
     8  H   -0.019040
     9  H    0.005332
    10  H   -0.013740
    11  C    1.617600
    12  O   -1.219843
    13  N   -0.687737
    14  H    0.262149
    15  H    0.248821
    16  Cu   1.846751
    17  H   -0.056176
    18  H   -0.022452
    19  H   -0.018177
    20  C    0.039602
    21  C    0.160927
    22  H   -0.020757
    23  C    0.042501
    24  H    0.017541
    25  O   -0.969957
    26  C    0.256568
    27  H   -0.010736
    28  N   -0.703675
    29  C    1.592160
    30  O   -1.217407
    31  H    0.418522
    32  H   -0.022293
    33  Cl  -0.930519
    34  H   -0.058956
    35  H    0.010324
    36  O   -0.962170
    37  H    0.431209
    38  H    0.028342
    39  H    0.254942
    40  H    0.251262
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.203248
     2  C    0.156599
     3  C   -0.012493
     7  C    0.025647
    11  C    1.617600
    12  O   -1.219843
    13  N   -0.176767
    16  Cu   1.846751
    20  C   -0.011763
    21  C    0.104751
    23  C    0.016992
    25  O   -0.551435
    26  C    0.284910
    28  N   -0.197471
    29  C    1.592160
    30  O   -1.217407
    33  Cl  -0.930519
    36  O   -0.530960
 Electronic spatial extent (au):  <R**2>=           6759.1673
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.9886    Y=             -9.2364    Z=              1.1837  Tot=              9.3643
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -73.5224   YY=           -133.0712   ZZ=           -103.0230
   XY=              2.4202   XZ=             -4.1308   YZ=              0.8809
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.6831   YY=            -29.8657   ZZ=              0.1825
   XY=              2.4202   XZ=             -4.1308   YZ=              0.8809
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -27.9592  YYY=           -108.2176  ZZZ=             54.2142  XYY=             -5.0574
  XXY=              9.2119  XXZ=             15.8363  XZZ=             15.8553  YZZ=            -10.0330
  YYZ=             -4.8190  XYZ=            -13.0863
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5592.0592 YYYY=          -1826.7826 ZZZZ=           -760.8916 XXXY=            -15.0702
 XXXZ=            -13.8317 YYYX=             68.2069 YYYZ=             51.8456 ZZZX=             96.8887
 ZZZY=            -26.2880 XXYY=          -1304.8505 XXZZ=          -1044.1033 YYZZ=           -414.3278
 XXYZ=             -5.5412 YYXZ=             16.1150 ZZXY=            -12.8834
 N-N= 2.168601113158D+03 E-N=-1.121128067219D+04  KE= 2.900714294958D+03
  Exact polarizability: 233.953  -3.610 217.939  -6.455  -1.527 197.529
 Approx polarizability: 196.888  -2.015 192.163  -4.566   0.698 178.775
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00217      -2.43656      -0.86943      -0.81275
     2  C(13)             -0.00001      -0.01193      -0.00426      -0.00398
     3  C(13)             -0.00010      -0.11367      -0.04056      -0.03792
     4  H(1)               0.00001       0.02847       0.01016       0.00950
     5  H(1)              -0.00001      -0.03368      -0.01202      -0.01124
     6  H(1)               0.00000       0.00842       0.00300       0.00281
     7  C(13)              0.00035       0.39253       0.14007       0.13094
     8  H(1)               0.00002       0.07303       0.02606       0.02436
     9  H(1)               0.00000      -0.00614      -0.00219      -0.00205
    10  H(1)               0.00002       0.09634       0.03438       0.03214
    11  C(13)             -0.00231      -2.59480      -0.92589      -0.86553
    12  O(17)              0.05427     -32.89964     -11.73941     -10.97414
    13  N(14)              0.06968      22.51268       8.03308       7.50942
    14  H(1)              -0.00152      -6.81193      -2.43067      -2.27221
    15  H(1)              -0.00128      -5.73449      -2.04621      -1.91282
    16  Cu(63)            -0.25731    -305.19322    -108.90053    -101.80150
    17  H(1)              -0.00003      -0.11268      -0.04021      -0.03759
    18  H(1)               0.00004       0.18038       0.06436       0.06017
    19  H(1)              -0.00001      -0.02437      -0.00870      -0.00813
    20  C(13)              0.00056       0.63170       0.22541       0.21071
    21  C(13)              0.00224       2.51915       0.89890       0.84030
    22  H(1)               0.00000      -0.00663      -0.00236      -0.00221
    23  C(13)              0.00026       0.28987       0.10343       0.09669
    24  H(1)               0.00000      -0.00716      -0.00255      -0.00239
    25  O(17)             -0.00033       0.19995       0.07135       0.06670
    26  C(13)             -0.00194      -2.17797      -0.77715      -0.72649
    27  H(1)               0.00003       0.13982       0.04989       0.04664
    28  N(14)              0.07243      23.40401       8.35113       7.80674
    29  C(13)              0.00010       0.11137       0.03974       0.03715
    30  O(17)              0.00363      -2.19994      -0.78499      -0.73382
    31  H(1)               0.00001       0.04126       0.01472       0.01376
    32  H(1)               0.00011       0.50923       0.18170       0.16986
    33  Cl(35)             0.04933      21.62915       7.71782       7.21471
    34  H(1)               0.00008       0.33726       0.12034       0.11250
    35  H(1)               0.00067       2.98690       1.06580       0.99632
    36  O(17)             -0.00014       0.08480       0.03026       0.02828
    37  H(1)               0.00001       0.04890       0.01745       0.01631
    38  H(1)               0.00006       0.28601       0.10205       0.09540
    39  H(1)              -0.00154      -6.89851      -2.46156      -2.30109
    40  H(1)              -0.00123      -5.51555      -1.96808      -1.83979
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.004314      0.002387     -0.006701
     2   Atom        0.003968     -0.002039     -0.001929
     3   Atom        0.003204     -0.002410     -0.000794
     4   Atom        0.004407     -0.003612     -0.000795
     5   Atom        0.001675     -0.001228     -0.000447
     6   Atom        0.001638     -0.001802      0.000164
     7   Atom        0.001633     -0.000611     -0.001021
     8   Atom        0.001170     -0.000339     -0.000830
     9   Atom        0.000974     -0.000163     -0.000811
    10   Atom        0.001158     -0.000525     -0.000633
    11   Atom        0.003826      0.004139     -0.007965
    12   Atom       -0.064232      0.114899     -0.050667
    13   Atom        0.091317     -0.079990     -0.011327
    14   Atom        0.011881     -0.001934     -0.009946
    15   Atom       -0.001105     -0.013529      0.014635
    16   Atom        1.584692      0.493805     -2.078496
    17   Atom        0.003047     -0.001461     -0.001587
    18   Atom        0.001921     -0.001586     -0.000335
    19   Atom        0.000828     -0.000932      0.000105
    20   Atom        0.002028     -0.001294     -0.000734
    21   Atom        0.007142     -0.003520     -0.003622
    22   Atom        0.000666      0.000163     -0.000830
    23   Atom        0.001300     -0.000023     -0.001277
    24   Atom        0.000931     -0.000155     -0.000777
    25   Atom        0.001529     -0.000959     -0.000570
    26   Atom        0.007905     -0.002613     -0.005292
    27   Atom        0.001101     -0.000738     -0.000363
    28   Atom        0.114582     -0.083193     -0.031389
    29   Atom        0.004119     -0.004147      0.000028
    30   Atom        0.004553     -0.013268      0.008715
    31   Atom        0.000556     -0.001008      0.000452
    32   Atom        0.000927     -0.000306     -0.000621
    33   Atom       -0.229770      0.454634     -0.224864
    34   Atom        0.003947     -0.001989     -0.001958
    35   Atom        0.001554     -0.000042     -0.001512
    36   Atom        0.003648      0.004446     -0.008094
    37   Atom       -0.001328      0.003233     -0.001905
    38   Atom        0.001671      0.002733     -0.004404
    39   Atom        0.010988     -0.000454     -0.010535
    40   Atom       -0.000362     -0.012548      0.012910
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.007789     -0.001892      0.001050
     2   Atom        0.001785      0.001007      0.000614
     3   Atom        0.000381      0.002917      0.000235
     4   Atom       -0.001540      0.005019     -0.001028
     5   Atom       -0.000014      0.001495     -0.000019
     6   Atom        0.001291      0.003045      0.001016
     7   Atom        0.001229      0.000395      0.000193
     8   Atom        0.001016     -0.000205     -0.000103
     9   Atom        0.001196      0.000498      0.000348
    10   Atom        0.000518      0.000316      0.000095
    11   Atom        0.007411     -0.006774      0.004883
    12   Atom        0.060937      0.027155      0.066334
    13   Atom        0.019533     -0.111894     -0.013702
    14   Atom       -0.011226     -0.008426      0.000734
    15   Atom        0.001438     -0.009797     -0.002259
    16   Atom        0.165157     -2.991145      0.468330
    17   Atom       -0.000242      0.000231      0.000174
    18   Atom        0.000302     -0.002362     -0.000341
    19   Atom       -0.000946     -0.001772      0.000817
    20   Atom       -0.000862     -0.001911      0.000405
    21   Atom       -0.001819     -0.001005      0.000105
    22   Atom       -0.001200     -0.000366      0.000325
    23   Atom       -0.001727     -0.000182      0.000106
    24   Atom       -0.001139      0.000275     -0.000256
    25   Atom       -0.002826      0.001631     -0.000810
    26   Atom       -0.007947      0.001125     -0.001120
    27   Atom       -0.000266     -0.000892      0.000103
    28   Atom       -0.017948     -0.105451      0.010384
    29   Atom       -0.005452      0.005014     -0.002009
    30   Atom       -0.009681      0.024347     -0.011137
    31   Atom       -0.001057      0.001967     -0.001044
    32   Atom       -0.000609     -0.000179      0.000043
    33   Atom       -0.039834      0.004589     -0.063540
    34   Atom        0.000072     -0.000088      0.000007
    35   Atom        0.003606     -0.002529     -0.001560
    36   Atom        0.010326     -0.004701     -0.000101
    37   Atom        0.001685      0.000192      0.001356
    38   Atom       -0.006051     -0.001571      0.001011
    39   Atom        0.011412     -0.009469     -0.002064
    40   Atom       -0.001964     -0.010315      0.005476
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0079    -1.065    -0.380    -0.355  0.3619 -0.3605  0.8597
     1 C(13)  Bbb    -0.0033    -0.442    -0.158    -0.147 -0.5507  0.6614  0.5092
              Bcc     0.0112     1.507     0.538     0.503  0.7521  0.6577 -0.0409
 
              Baa    -0.0027    -0.363    -0.130    -0.121 -0.1593  0.8646 -0.4766
     2 C(13)  Bbb    -0.0019    -0.261    -0.093    -0.087 -0.2750  0.4248  0.8625
              Bcc     0.0047     0.625     0.223     0.208  0.9481  0.2685  0.1701
 
              Baa    -0.0024    -0.328    -0.117    -0.109  0.0660  0.9650 -0.2539
     3 C(13)  Bbb    -0.0023    -0.312    -0.111    -0.104 -0.4650  0.2549  0.8478
              Bcc     0.0048     0.640     0.228     0.213  0.8828  0.0621  0.4655
 
              Baa    -0.0040    -2.115    -0.755    -0.706 -0.1720  0.8240  0.5398
     4 H(1)   Bbb    -0.0038    -2.025    -0.723    -0.676 -0.5100 -0.5433  0.6669
              Bcc     0.0078     4.140     1.477     1.381  0.8428 -0.1606  0.5137
 
              Baa    -0.0012    -0.659    -0.235    -0.220 -0.2457  0.8385  0.4863
     5 H(1)   Bbb    -0.0012    -0.647    -0.231    -0.216 -0.3876 -0.5449  0.7436
              Bcc     0.0024     1.306     0.466     0.436  0.8885 -0.0058  0.4589
 
              Baa    -0.0022    -1.191    -0.425    -0.397 -0.4154  0.8976  0.1473
     6 H(1)   Bbb    -0.0022    -1.191    -0.425    -0.397 -0.4995 -0.3604  0.7878
              Bcc     0.0045     2.382     0.850     0.795  0.7602  0.2536  0.5981
 
              Baa    -0.0012    -0.155    -0.055    -0.052 -0.3682  0.9048 -0.2140
     7 C(13)  Bbb    -0.0011    -0.145    -0.052    -0.048 -0.2069  0.1447  0.9676
              Bcc     0.0022     0.300     0.107     0.100  0.9065  0.4005  0.1339
 
              Baa    -0.0009    -0.454    -0.162    -0.152  0.3401 -0.5178  0.7850
     8 H(1)   Bbb    -0.0009    -0.454    -0.162    -0.151 -0.3045  0.7291  0.6129
              Bcc     0.0017     0.908     0.324     0.303  0.8897  0.4475 -0.0903
 
              Baa    -0.0010    -0.515    -0.184    -0.172  0.1179 -0.5383  0.8345
     9 H(1)   Bbb    -0.0009    -0.481    -0.172    -0.161 -0.5552  0.6610  0.5048
              Bcc     0.0019     0.997     0.356     0.332  0.8233  0.5228  0.2210
 
              Baa    -0.0007    -0.368    -0.131    -0.123 -0.0814 -0.2920  0.9529
    10 H(1)   Bbb    -0.0007    -0.357    -0.128    -0.119 -0.3041  0.9178  0.2553
              Bcc     0.0014     0.725     0.259     0.242  0.9492  0.2690  0.1635
 
              Baa    -0.0143    -1.919    -0.685    -0.640  0.4590 -0.3952  0.7957
    11 C(13)  Bbb     0.0028     0.376     0.134     0.125 -0.5072  0.6187  0.5999
              Bcc     0.0115     1.543     0.551     0.515  0.7294  0.6790 -0.0835
 
              Baa    -0.0863     6.245     2.229     2.083  0.8835 -0.1182 -0.4532
    12 O(17)  Bbb    -0.0718     5.194     1.853     1.733  0.3704 -0.4160  0.8305
              Bcc     0.1581   -11.440    -4.082    -3.816  0.2867  0.9017  0.3238
 
              Baa    -0.0838    -3.231    -1.153    -1.078  0.4031  0.5551  0.7276
    13 N(14)  Bbb    -0.0816    -3.149    -1.124    -1.050 -0.3688  0.8262 -0.4259
              Bcc     0.1654     6.380     2.276     2.128  0.8375  0.0967 -0.5377
 
              Baa    -0.0139    -7.423    -2.649    -2.476  0.4241  0.3461  0.8369
    14 H(1)   Bbb    -0.0062    -3.333    -1.189    -1.112  0.2855  0.8259 -0.4862
              Bcc     0.0202    10.756     3.838     3.588  0.8595 -0.4451 -0.2514
 
              Baa    -0.0138    -7.340    -2.619    -2.448 -0.0708  0.9960  0.0548
    15 H(1)   Bbb    -0.0058    -3.089    -1.102    -1.030  0.8992  0.0399  0.4357
              Bcc     0.0195    10.428     3.721     3.479 -0.4318 -0.0801  0.8984
 
              Baa    -3.8099  -539.415  -192.477  -179.930  0.4845 -0.1130  0.8675
    16 Cu(63) Bbb     0.5468    77.419    27.625    25.824  0.0823  0.9931  0.0834
              Bcc     3.2631   461.996   164.852   154.105  0.8709 -0.0310 -0.4904
 
              Baa    -0.0017    -0.924    -0.330    -0.308 -0.0687 -0.5821  0.8102
    17 H(1)   Bbb    -0.0013    -0.715    -0.255    -0.238  0.0140  0.8114  0.5843
              Bcc     0.0031     1.638     0.585     0.546  0.9975 -0.0515  0.0476
 
              Baa    -0.0019    -1.006    -0.359    -0.336  0.4498  0.4342  0.7805
    18 H(1)   Bbb    -0.0016    -0.834    -0.298    -0.278 -0.2991  0.8966 -0.3265
              Bcc     0.0034     1.840     0.657     0.614  0.8416  0.0867 -0.5332
 
              Baa    -0.0014    -0.739    -0.264    -0.247 -0.1808  0.7560 -0.6291
    19 H(1)   Bbb    -0.0013    -0.703    -0.251    -0.235  0.6583  0.5683  0.4937
              Bcc     0.0027     1.443     0.515     0.481  0.7308 -0.3249 -0.6004
 
              Baa    -0.0017    -0.230    -0.082    -0.077  0.4754  0.1379  0.8689
    20 C(13)  Bbb    -0.0015    -0.200    -0.071    -0.067  0.1186  0.9686 -0.2186
              Bcc     0.0032     0.430     0.154     0.144  0.8717 -0.2070 -0.4441
 
              Baa    -0.0038    -0.516    -0.184    -0.172  0.1853  0.8952  0.4053
    21 C(13)  Bbb    -0.0037    -0.495    -0.177    -0.165  0.0147 -0.4149  0.9097
              Bcc     0.0075     1.011     0.361     0.337  0.9826 -0.1626 -0.0901
 
              Baa    -0.0009    -0.495    -0.176    -0.165  0.0284 -0.2570  0.9660
    22 H(1)   Bbb    -0.0008    -0.431    -0.154    -0.144  0.6475  0.7410  0.1781
              Bcc     0.0017     0.925     0.330     0.309  0.7615 -0.6204 -0.1875
 
              Baa    -0.0013    -0.173    -0.062    -0.058  0.1544  0.1287  0.9796
    23 C(13)  Bbb    -0.0012    -0.162    -0.058    -0.054  0.5470  0.8145 -0.1932
              Bcc     0.0025     0.335     0.120     0.112  0.8228 -0.5657 -0.0554
 
              Baa    -0.0009    -0.493    -0.176    -0.165  0.3578  0.7250  0.5885
    24 H(1)   Bbb    -0.0008    -0.417    -0.149    -0.139 -0.4194 -0.4383  0.7950
              Bcc     0.0017     0.910     0.325     0.303  0.8343 -0.5313  0.1472
 
              Baa    -0.0028     0.205     0.073     0.068  0.5718  0.8112 -0.1221
    25 O(17)  Bbb    -0.0012     0.090     0.032     0.030 -0.2335  0.3036  0.9237
              Bcc     0.0041    -0.295    -0.105    -0.098  0.7865 -0.4997  0.3630
 
              Baa    -0.0070    -0.941    -0.336    -0.314  0.4362  0.8574  0.2730
    26 C(13)  Bbb    -0.0053    -0.711    -0.254    -0.237 -0.2032 -0.2017  0.9581
              Bcc     0.0123     1.652     0.589     0.551  0.8766 -0.4734  0.0862
 
              Baa    -0.0008    -0.427    -0.152    -0.142  0.4090  0.5905  0.6957
    27 H(1)   Bbb    -0.0008    -0.405    -0.144    -0.135 -0.1643  0.7976 -0.5803
              Bcc     0.0016     0.831     0.297     0.277  0.8976 -0.1231 -0.4233
 
              Baa    -0.0870    -3.355    -1.197    -1.119  0.4031 -0.3757  0.8345
    28 N(14)  Bbb    -0.0845    -3.260    -1.163    -1.087  0.2415  0.9232  0.2989
              Bcc     0.1715     6.615     2.361     2.207  0.8827 -0.0811 -0.4629
 
              Baa    -0.0069    -0.925    -0.330    -0.309  0.4743  0.8758 -0.0893
    29 C(13)  Bbb    -0.0029    -0.390    -0.139    -0.130 -0.3892  0.2996  0.8711
              Bcc     0.0098     1.315     0.469     0.439  0.7897 -0.3783  0.4830
 
              Baa    -0.0182     1.313     0.469     0.438 -0.4149  0.6438  0.6429
    30 O(17)  Bbb    -0.0174     1.257     0.449     0.419  0.6409  0.7083 -0.2957
              Bcc     0.0355    -2.571    -0.917    -0.858  0.6458 -0.2894  0.7066
 
              Baa    -0.0016    -0.831    -0.296    -0.277  0.1707  0.9328  0.3176
    31 H(1)   Bbb    -0.0015    -0.780    -0.278    -0.260  0.7210  0.1015 -0.6855
              Bcc     0.0030     1.611     0.575     0.537  0.6716 -0.3459  0.6552
 
              Baa    -0.0006    -0.346    -0.123    -0.115  0.1994  0.2355  0.9512
    32 H(1)   Bbb    -0.0005    -0.292    -0.104    -0.097  0.3345  0.8960 -0.2919
              Bcc     0.0012     0.637     0.227     0.213  0.9211 -0.3764 -0.0999
 
              Baa    -0.2325   -12.170    -4.343    -4.060  0.8929  0.0101 -0.4501
    33 Cl(35) Bbb    -0.2303   -12.054    -4.301    -4.021  0.4465  0.1084  0.8882
              Bcc     0.4628    24.224     8.644     8.080 -0.0578  0.9941 -0.0922
 
              Baa    -0.0020    -1.063    -0.379    -0.354 -0.0152  0.9727 -0.2317
    34 H(1)   Bbb    -0.0020    -1.044    -0.373    -0.348  0.0117  0.2319  0.9727
              Bcc     0.0039     2.107     0.752     0.703  0.9998  0.0121 -0.0149
 
              Baa    -0.0032    -1.701    -0.607    -0.567  0.6711 -0.4958  0.5512
    35 H(1)   Bbb    -0.0025    -1.321    -0.471    -0.441 -0.1233  0.6585  0.7425
              Bcc     0.0057     3.022     1.078     1.008  0.7311  0.5662 -0.3807
 
              Baa    -0.0109     0.790     0.282     0.263  0.4914 -0.3251  0.8080
    36 O(17)  Bbb    -0.0040     0.287     0.102     0.096 -0.5152  0.6395  0.5706
              Bcc     0.0149    -1.076    -0.384    -0.359  0.7022  0.6967 -0.1468
 
              Baa    -0.0023    -1.244    -0.444    -0.415  0.3829 -0.3265  0.8642
    37 H(1)   Bbb    -0.0018    -0.939    -0.335    -0.313  0.8748 -0.1724 -0.4527
              Bcc     0.0041     2.183     0.779     0.728  0.2968  0.9293  0.2197
 
              Baa    -0.0049    -2.602    -0.929    -0.868  0.3962  0.1958  0.8971
    38 H(1)   Bbb    -0.0037    -1.948    -0.695    -0.650  0.6247  0.6585 -0.4196
              Bcc     0.0085     4.551     1.624     1.518 -0.6729  0.7267  0.1386
 
              Baa    -0.0146    -7.770    -2.773    -2.592  0.4214 -0.2118  0.8818
    39 H(1)   Bbb    -0.0062    -3.294    -1.175    -1.099 -0.3597  0.8536  0.3769
              Bcc     0.0207    11.065     3.948     3.691  0.8325  0.4760 -0.2835
 
              Baa    -0.0137    -7.298    -2.604    -2.434 -0.0168  0.9780 -0.2079
    40 H(1)   Bbb    -0.0059    -3.143    -1.121    -1.048  0.8846  0.1115  0.4529
              Bcc     0.0196    10.441     3.726     3.483 -0.4661  0.1763  0.8670
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Wed Aug  4 12:12:17 2021, MaxMem=  4294967296 cpu:        18.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Wed Aug  4 12:12:36 2021, MaxMem=  4294967296 cpu:       294.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 12:12:36 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 12:22:33 2021, MaxMem=  4294967296 cpu:      9555.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.88941792D-01-3.63388400D+00 4.65702863D-01
 Polarizability= 2.33952793D+02-3.61022071D+00 2.17938720D+02
                -6.45532746D+00-1.52698910D+00 1.97528920D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000110155   -0.000153595   -0.000343713
      2        6          -0.000221197   -0.000014507   -0.000121045
      3        6           0.000114106    0.000098664   -0.000095781
      4        1           0.000291536   -0.000095755    0.000147512
      5        1          -0.000002106   -0.000081759    0.000028430
      6        1           0.000113101   -0.000115907   -0.000061473
      7        6          -0.000092031   -0.000013721    0.000097212
      8        1           0.000135947    0.000010648    0.000048348
      9        1          -0.000038865    0.000078526   -0.000041751
     10        1          -0.000006986    0.000052308   -0.000025848
     11        6          -0.000304497    0.000157634    0.000019730
     12        8           0.000175773   -0.000396584    0.000188771
     13        7          -0.000202033    0.000066854   -0.000375215
     14        1           0.000174960   -0.000223747    0.000094261
     15        1          -0.000267651    0.000034037    0.000060099
     16       29          -0.000447062    0.000682404    0.000407402
     17        1          -0.000043451   -0.000115746   -0.000045036
     18        1           0.000004558   -0.000010391   -0.000012848
     19        1          -0.000009770   -0.000080226   -0.000033198
     20        6          -0.000010749    0.000024402   -0.000005112
     21        6          -0.000015167    0.000028560   -0.000004009
     22        1           0.000007763    0.000026091   -0.000028429
     23        6           0.000022118   -0.000010150    0.000010951
     24        1          -0.000001507    0.000001860   -0.000011510
     25        8           0.000125899   -0.000038622   -0.000031495
     26        6           0.000032734   -0.000036388   -0.000049911
     27        1           0.000009254   -0.000009095   -0.000000300
     28        7           0.000160483   -0.000154360   -0.000168781
     29        6          -0.000190773    0.000262030   -0.000057252
     30        8           0.000513443   -0.000157910   -0.000120488
     31        1          -0.000021504    0.000104128   -0.000003411
     32        1           0.000002889   -0.000019062    0.000004333
     33       17           0.000093429    0.000008078   -0.000009891
     34        1           0.000083529    0.000011925   -0.000139999
     35        1          -0.000101508   -0.000087233    0.000210128
     36        8          -0.000009745    0.000079396    0.000170390
     37        1           0.000044785    0.000016917    0.000006304
     38        1           0.000073850   -0.000034047    0.000047054
     39        1          -0.000178234    0.000055502    0.000202942
     40        1          -0.000125474    0.000048839    0.000042628
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000682404 RMS     0.000152055
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 12:22:33 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000953889 RMS     0.000188904
 Search for a local minimum.
 Step number   1 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .18890D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00430   0.00113   0.00132   0.00177   0.00195
     Eigenvalues ---    0.00243   0.00316   0.00331   0.00349   0.00466
     Eigenvalues ---    0.00504   0.00792   0.01057   0.01976   0.01983
     Eigenvalues ---    0.02020   0.02478   0.02855   0.03107   0.03375
     Eigenvalues ---    0.03536   0.03759   0.03791   0.03864   0.03976
     Eigenvalues ---    0.04246   0.04374   0.04493   0.04521   0.04670
     Eigenvalues ---    0.04703   0.04743   0.04762   0.04796   0.04844
     Eigenvalues ---    0.04853   0.04892   0.04921   0.05010   0.05053
     Eigenvalues ---    0.05110   0.05136   0.05543   0.05791   0.05854
     Eigenvalues ---    0.06465   0.07186   0.08087   0.08129   0.09393
     Eigenvalues ---    0.10032   0.12318   0.12678   0.12757   0.13097
     Eigenvalues ---    0.13118   0.13694   0.13822   0.14221   0.14401
     Eigenvalues ---    0.15033   0.15141   0.15589   0.15880   0.16094
     Eigenvalues ---    0.16114   0.16790   0.18049   0.18724   0.19118
     Eigenvalues ---    0.19696   0.19841   0.20832   0.21226   0.24522
     Eigenvalues ---    0.25510   0.26251   0.27225   0.28953   0.30442
     Eigenvalues ---    0.31158   0.31288   0.32015   0.32052   0.33786
     Eigenvalues ---    0.34137   0.34830   0.34884   0.34927   0.34933
     Eigenvalues ---    0.34960   0.35220   0.35350   0.35539   0.35561
     Eigenvalues ---    0.35742   0.35888   0.36054   0.36186   0.36322
     Eigenvalues ---    0.36508   0.36534   0.40820   0.46889   0.47076
     Eigenvalues ---    0.47574   0.47683   0.48713   0.50113   0.54954
     Eigenvalues ---    0.54988   0.77901   0.81248   0.88593
 Eigenvalue     1 is  -4.30D-03 should be greater than     0.000000 Eigenvector:
                          D51       D55       D53       D18       D68
   1                   -0.33721  -0.28340  -0.26696   0.24148   0.21306
                          D69       D24       D70       A37       D10
   1                    0.21068   0.21006   0.20715  -0.18944  -0.18247
 RFO step:  Lambda=-4.32424197D-03 EMin=-4.29596850D-03
 I=     1 Eig=   -4.30D-03 Dot1= -2.06D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  2.06D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -3.42D-05.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.13595727 RMS(Int)=  0.00479885
 Iteration  2 RMS(Cart)=  0.00863320 RMS(Int)=  0.00029911
 Iteration  3 RMS(Cart)=  0.00002193 RMS(Int)=  0.00029863
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00029863
 ITry= 1 IFail=0 DXMaxC= 6.21D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92315   0.00041   0.00000   0.00153   0.00153   2.92467
    R2        2.85079   0.00010   0.00000   0.00093   0.00139   2.85218
    R3        2.78950   0.00010   0.00000   0.00338   0.00322   2.79272
    R4        2.04808   0.00009   0.00000   0.00078   0.00078   2.04887
    R5        2.88150  -0.00005   0.00000  -0.00377  -0.00377   2.87773
    R6        2.87940   0.00009   0.00000   0.00227   0.00227   2.88167
    R7        2.05594  -0.00005   0.00000  -0.00002  -0.00002   2.05592
    R8        2.05193  -0.00011   0.00000  -0.00511  -0.00511   2.04682
    R9        2.04945   0.00001   0.00000   0.00036   0.00036   2.04981
   R10        2.05499  -0.00008   0.00000   0.00017   0.00017   2.05516
   R11        2.05141   0.00008   0.00000   0.00013   0.00013   2.05154
   R12        2.04827   0.00010   0.00000  -0.00046  -0.00046   2.04781
   R13        2.05034  -0.00002   0.00000   0.00007   0.00007   2.05040
   R14        2.29727  -0.00012   0.00000   0.00122   0.00170   2.29897
   R15        2.45245   0.00007   0.00000  -0.00020  -0.00020   2.45224
   R16        3.92948  -0.00037   0.00000  -0.02611  -0.02610   3.90338
   R17        1.90495   0.00027   0.00000   0.00004   0.00004   1.90500
   R18        1.90713   0.00011   0.00000  -0.00030  -0.00030   1.90682
   R19        3.84559  -0.00021   0.00000   0.01632   0.01580   3.86140
   R20        3.82907  -0.00022   0.00000   0.00593   0.00593   3.83499
   R21        4.31789   0.00000   0.00000   0.00697   0.00697   4.32486
   R22        2.05572   0.00008   0.00000   0.00006   0.00006   2.05578
   R23        2.04908   0.00001   0.00000   0.00005   0.00005   2.04913
   R24        2.05554  -0.00003   0.00000   0.00000   0.00000   2.05554
   R25        2.88498   0.00006   0.00000   0.00008   0.00008   2.88505
   R26        2.04978  -0.00001   0.00000   0.00001   0.00001   2.04979
   R27        2.88735  -0.00002   0.00000   0.00001   0.00001   2.88736
   R28        2.91818   0.00007   0.00000   0.00078   0.00078   2.91896
   R29        2.05536   0.00003   0.00000   0.00002   0.00002   2.05538
   R30        2.04321   0.00000   0.00000  -0.00014  -0.00014   2.04307
   R31        2.05060   0.00000   0.00000   0.00010   0.00010   2.05070
   R32        2.46653  -0.00008   0.00000   0.00230   0.00230   2.46883
   R33        1.81512  -0.00001   0.00000  -0.00021  -0.00021   1.81491
   R34        2.78595  -0.00048   0.00000   0.00049   0.00049   2.78644
   R35        2.87281  -0.00014   0.00000   0.00046   0.00046   2.87327
   R36        2.05744  -0.00002   0.00000  -0.00007  -0.00007   2.05736
   R37        1.90851   0.00003   0.00000  -0.00014  -0.00014   1.90837
   R38        1.90542  -0.00004   0.00000  -0.00014  -0.00014   1.90527
   R39        2.28295   0.00045   0.00000  -0.00194  -0.00194   2.28101
   R40        1.81669  -0.00003   0.00000   0.00004   0.00004   1.81672
    A1        1.97094   0.00012   0.00000   0.01986   0.01988   1.99083
    A2        1.94540   0.00054   0.00000   0.02782   0.02794   1.97334
    A3        1.88661  -0.00024   0.00000  -0.02280  -0.02272   1.86390
    A4        1.86738  -0.00028   0.00000  -0.00351  -0.00486   1.86251
    A5        1.87149   0.00000   0.00000  -0.01072  -0.01052   1.86097
    A6        1.92065  -0.00017   0.00000  -0.01245  -0.01222   1.90843
    A7        1.96800   0.00071   0.00000   0.02119   0.02116   1.98916
    A8        1.96520  -0.00053   0.00000  -0.00967  -0.00963   1.95557
    A9        1.81122   0.00002   0.00000  -0.00102  -0.00110   1.81012
   A10        1.94651  -0.00007   0.00000  -0.00903  -0.00898   1.93753
   A11        1.89401  -0.00032   0.00000   0.00055   0.00048   1.89448
   A12        1.86981   0.00017   0.00000  -0.00222  -0.00225   1.86756
   A13        1.96742  -0.00022   0.00000   0.00196   0.00196   1.96938
   A14        1.91319  -0.00004   0.00000  -0.00341  -0.00342   1.90978
   A15        1.94384   0.00025   0.00000   0.00011   0.00011   1.94395
   A16        1.87380  -0.00003   0.00000  -0.00028  -0.00028   1.87352
   A17        1.88709   0.00011   0.00000   0.00143   0.00142   1.88851
   A18        1.87490  -0.00007   0.00000   0.00016   0.00016   1.87506
   A19        1.94463   0.00009   0.00000   0.00119   0.00119   1.94583
   A20        1.95413  -0.00002   0.00000  -0.00152  -0.00152   1.95260
   A21        1.90411   0.00004   0.00000  -0.00064  -0.00064   1.90347
   A22        1.89020  -0.00002   0.00000   0.00105   0.00105   1.89126
   A23        1.88478  -0.00008   0.00000  -0.00040  -0.00040   1.88438
   A24        1.88377  -0.00003   0.00000   0.00033   0.00033   1.88410
   A25        2.13807   0.00008   0.00000   0.00229   0.00179   2.13986
   A26        2.00671  -0.00020   0.00000   0.00137   0.00156   2.00827
   A27        2.13841   0.00012   0.00000  -0.00364  -0.00345   2.13497
   A28        2.00208   0.00007   0.00000   0.01647   0.01528   2.01736
   A29        1.93298  -0.00006   0.00000   0.01067   0.01097   1.94395
   A30        1.91817  -0.00002   0.00000  -0.01420  -0.01382   1.90435
   A31        1.99128   0.00014   0.00000   0.01572   0.01341   2.00470
   A32        1.84599   0.00007   0.00000  -0.00230  -0.00239   1.84360
   A33        1.90500   0.00011   0.00000   0.02134   0.02151   1.92651
   A34        1.86362  -0.00025   0.00000  -0.03411  -0.03350   1.83012
   A35        1.38997  -0.00001   0.00000  -0.00299  -0.00352   1.38645
   A36        1.58149   0.00026   0.00000  -0.00526  -0.00575   1.57574
   A37        2.70655   0.00001   0.00000   0.11366   0.11358   2.82013
   A38        1.67397  -0.00010   0.00000   0.01823   0.01977   1.69374
   A39        1.66424  -0.00006   0.00000  -0.01134  -0.01316   1.65109
   A40        1.89342  -0.00005   0.00000   0.00002   0.00002   1.89343
   A41        1.97363   0.00000   0.00000   0.00034   0.00034   1.97397
   A42        1.87028   0.00000   0.00000  -0.00020  -0.00020   1.87007
   A43        1.94101   0.00009   0.00000  -0.00001  -0.00001   1.94100
   A44        1.87632  -0.00002   0.00000  -0.00002  -0.00002   1.87630
   A45        1.90545  -0.00001   0.00000  -0.00014  -0.00014   1.90530
   A46        1.88871  -0.00006   0.00000  -0.00019  -0.00019   1.88852
   A47        1.90141   0.00002   0.00000  -0.00004  -0.00004   1.90137
   A48        1.88478   0.00002   0.00000  -0.00097  -0.00097   1.88382
   A49        1.90370   0.00004   0.00000  -0.00061  -0.00061   1.90309
   A50        1.94597   0.00002   0.00000   0.00087   0.00087   1.94685
   A51        1.93807  -0.00003   0.00000   0.00089   0.00089   1.93897
   A52        1.92354   0.00002   0.00000  -0.00027  -0.00027   1.92326
   A53        1.96677   0.00000   0.00000   0.00005   0.00005   1.96682
   A54        1.91319  -0.00003   0.00000   0.00009   0.00009   1.91328
   A55        1.89203   0.00000   0.00000   0.00012   0.00012   1.89215
   A56        1.88010   0.00001   0.00000   0.00005   0.00005   1.88015
   A57        1.88582   0.00001   0.00000  -0.00004  -0.00004   1.88579
   A58        1.91736   0.00010   0.00000  -0.00139  -0.00139   1.91596
   A59        2.00894   0.00005   0.00000  -0.00245  -0.00245   2.00649
   A60        2.01253   0.00054   0.00000  -0.00193  -0.00193   2.01060
   A61        1.89328  -0.00001   0.00000   0.00029   0.00029   1.89357
   A62        1.85212  -0.00051   0.00000   0.00424   0.00424   1.85636
   A63        1.85567   0.00006   0.00000   0.00086   0.00085   1.85653
   A64        1.82687  -0.00018   0.00000  -0.00068  -0.00068   1.82618
   A65        1.98440  -0.00095   0.00000   0.00912   0.00914   1.99354
   A66        1.84749   0.00008   0.00000  -0.00747  -0.00747   1.84002
   A67        1.92660   0.00061   0.00000   0.00130   0.00125   1.92785
   A68        1.93359   0.00041   0.00000  -0.00143  -0.00147   1.93212
   A69        1.91360   0.00007   0.00000  -0.00319  -0.00308   1.91052
   A70        1.85285  -0.00016   0.00000   0.00109   0.00104   1.85389
   A71        2.01506   0.00021   0.00000  -0.00230  -0.00230   2.01275
   A72        2.13733   0.00025   0.00000  -0.00034  -0.00034   2.13699
   A73        2.13046  -0.00046   0.00000   0.00263   0.00263   2.13308
   A74        1.93070   0.00008   0.00000  -0.00046  -0.00046   1.93024
   A75        2.97146   0.00025   0.00000  -0.00824  -0.00927   2.96219
   A76        3.24305   0.00016   0.00000   0.00440   0.00472   3.24777
    D1       -0.93290  -0.00018   0.00000   0.02923   0.02927  -0.90363
    D2        1.28842  -0.00012   0.00000   0.02652   0.02652   1.31494
    D3       -2.97885  -0.00017   0.00000   0.01877   0.01877  -2.96008
    D4        1.16990  -0.00007   0.00000   0.05878   0.05882   1.22872
    D5       -2.89196  -0.00001   0.00000   0.05608   0.05607  -2.83589
    D6       -0.87605  -0.00006   0.00000   0.04832   0.04832  -0.82773
    D7       -3.00040  -0.00010   0.00000   0.04560   0.04561  -2.95479
    D8       -0.77907  -0.00004   0.00000   0.04290   0.04286  -0.73622
    D9        1.23684  -0.00009   0.00000   0.03514   0.03511   1.27195
   D10        1.92788   0.00041   0.00000   0.10948   0.10945   2.03733
   D11       -1.21237   0.00028   0.00000   0.09338   0.09338  -1.11900
   D12       -0.21893  -0.00015   0.00000   0.06420   0.06417  -0.15476
   D13        2.92401  -0.00028   0.00000   0.04810   0.04809   2.97210
   D14       -2.27902   0.00018   0.00000   0.08599   0.08600  -2.19301
   D15        0.86392   0.00006   0.00000   0.06989   0.06993   0.93384
   D16        0.26411  -0.00010   0.00000  -0.09629  -0.09632   0.16779
   D17        2.29744  -0.00006   0.00000  -0.10134  -0.10118   2.19627
   D18       -1.89345  -0.00030   0.00000  -0.14489  -0.14508  -2.03852
   D19        2.42668   0.00021   0.00000  -0.05631  -0.05627   2.37041
   D20       -1.82316   0.00025   0.00000  -0.06136  -0.06113  -1.88429
   D21        0.26913   0.00001   0.00000  -0.10491  -0.10503   0.16410
   D22       -1.82880  -0.00003   0.00000  -0.07743  -0.07748  -1.90628
   D23        0.20454   0.00001   0.00000  -0.08248  -0.08234   0.12220
   D24        2.29683  -0.00023   0.00000  -0.12604  -0.12624   2.17059
   D25       -0.95838  -0.00029   0.00000  -0.02487  -0.02489  -0.98328
   D26       -3.04440  -0.00008   0.00000  -0.02345  -0.02347  -3.06787
   D27        1.16635  -0.00012   0.00000  -0.02152  -0.02154   1.14480
   D28        3.09362  -0.00010   0.00000  -0.02162  -0.02161   3.07202
   D29        1.00761   0.00011   0.00000  -0.02019  -0.02018   0.98743
   D30       -1.06483   0.00007   0.00000  -0.01827  -0.01826  -1.08308
   D31        1.03798  -0.00006   0.00000  -0.01395  -0.01394   1.02404
   D32       -1.04804   0.00015   0.00000  -0.01253  -0.01251  -1.06055
   D33       -3.12048   0.00010   0.00000  -0.01060  -0.01059  -3.13107
   D34        0.89341  -0.00016   0.00000  -0.00833  -0.00835   0.88506
   D35       -1.22646  -0.00019   0.00000  -0.00947  -0.00948  -1.23594
   D36        2.97275  -0.00017   0.00000  -0.00851  -0.00852   2.96423
   D37        3.12609   0.00031   0.00000   0.00500   0.00501   3.13110
   D38        1.00622   0.00028   0.00000   0.00387   0.00388   1.01010
   D39       -1.07776   0.00030   0.00000   0.00483   0.00484  -1.07292
   D40       -1.08693  -0.00001   0.00000  -0.00081  -0.00081  -1.08774
   D41        3.07638  -0.00004   0.00000  -0.00194  -0.00194   3.07444
   D42        0.99241  -0.00002   0.00000  -0.00098  -0.00098   0.99143
   D43        0.05860   0.00024   0.00000   0.00940   0.00952   0.06812
   D44       -3.08444   0.00038   0.00000   0.02671   0.02676  -3.05768
   D45        3.12767   0.00006   0.00000   0.01473   0.01469  -3.14082
   D46       -0.01258  -0.00006   0.00000  -0.00138  -0.00134  -0.01392
   D47        0.08346  -0.00016   0.00000  -0.05576  -0.05585   0.02761
   D48        3.12360  -0.00032   0.00000  -0.06016  -0.06057   3.06303
   D49       -1.34185   0.00012   0.00000  -0.03656  -0.03547  -1.37732
   D50       -0.20322   0.00004   0.00000   0.08896   0.08948  -0.11374
   D51        2.50578   0.00007   0.00000   0.20233   0.20269   2.70847
   D52       -2.37580  -0.00007   0.00000   0.04681   0.04682  -2.32898
   D53        0.33319  -0.00004   0.00000   0.16018   0.16003   0.49322
   D54        1.91948  -0.00007   0.00000   0.05667   0.05685   1.97633
   D55       -1.65471  -0.00004   0.00000   0.17004   0.17006  -1.48465
   D56       -1.31059   0.00013   0.00000   0.07551   0.07550  -1.23509
   D57        2.83719   0.00031   0.00000   0.07482   0.07470   2.91189
   D58        0.78965   0.00006   0.00000   0.07518   0.07496   0.86460
   D59        2.78239  -0.00007   0.00000   0.03693   0.03717   2.81956
   D60        0.64698   0.00011   0.00000   0.03624   0.03637   0.68335
   D61       -1.40056  -0.00014   0.00000   0.03660   0.03663  -1.36394
   D62        0.75740   0.00004   0.00000   0.04552   0.04554   0.80294
   D63       -1.37800   0.00022   0.00000   0.04484   0.04473  -1.33327
   D64        2.85764  -0.00003   0.00000   0.04519   0.04499   2.90263
   D65       -1.14627   0.00021   0.00000  -0.01459  -0.01492  -1.16119
   D66        3.01042   0.00022   0.00000  -0.01316  -0.01340   2.99702
   D67        1.01255   0.00007   0.00000  -0.01105  -0.01121   1.00135
   D68        2.41827   0.00015   0.00000  -0.12784  -0.12760   2.29067
   D69        0.29178   0.00017   0.00000  -0.12641  -0.12608   0.16570
   D70       -1.70608   0.00001   0.00000  -0.12429  -0.12389  -1.82997
   D71       -0.95128   0.00002   0.00000   0.00055   0.00055  -0.95074
   D72       -3.01748   0.00000   0.00000   0.00105   0.00105  -3.01644
   D73        1.11910   0.00001   0.00000  -0.00025  -0.00025   1.11885
   D74       -3.08667   0.00002   0.00000   0.00029   0.00029  -3.08639
   D75        1.13031   0.00001   0.00000   0.00079   0.00079   1.13110
   D76       -1.01630   0.00001   0.00000  -0.00051  -0.00051  -1.01680
   D77        1.12898   0.00000   0.00000   0.00041   0.00041   1.12939
   D78       -0.93722  -0.00001   0.00000   0.00091   0.00091  -0.93632
   D79       -3.08383  -0.00001   0.00000  -0.00039  -0.00039  -3.08422
   D80       -3.09082   0.00003   0.00000   0.00071   0.00071  -3.09012
   D81        1.07638   0.00002   0.00000   0.00071   0.00071   1.07710
   D82       -1.02441   0.00003   0.00000   0.00066   0.00066  -1.02375
   D83       -1.03260  -0.00002   0.00000   0.00010   0.00010  -1.03249
   D84        3.13461  -0.00003   0.00000   0.00011   0.00011   3.13472
   D85        1.03382  -0.00001   0.00000   0.00006   0.00006   1.03387
   D86        1.11872   0.00001   0.00000   0.00138   0.00138   1.12011
   D87       -0.99725   0.00000   0.00000   0.00139   0.00139  -0.99586
   D88       -3.09805   0.00001   0.00000   0.00134   0.00134  -3.09671
   D89        1.43461  -0.00013   0.00000   0.00202   0.00203   1.43663
   D90       -0.73142   0.00007   0.00000  -0.00009  -0.00009  -0.73152
   D91       -2.77282  -0.00002   0.00000   0.00176   0.00176  -2.77106
   D92       -0.63811  -0.00007   0.00000   0.00236   0.00236  -0.63576
   D93       -2.80415   0.00013   0.00000   0.00024   0.00024  -2.80391
   D94        1.43765   0.00003   0.00000   0.00209   0.00209   1.43973
   D95       -2.76496  -0.00011   0.00000   0.00190   0.00190  -2.76306
   D96        1.35219   0.00009   0.00000  -0.00022  -0.00022   1.35197
   D97       -0.68920   0.00000   0.00000   0.00163   0.00163  -0.68757
   D98       -3.10228   0.00012   0.00000   0.00044   0.00044  -3.10184
   D99        0.01157   0.00001   0.00000  -0.00017  -0.00016   0.01141
   D100      -2.86542   0.00023   0.00000   0.01116   0.01119  -2.85423
   D101      -0.78744  -0.00003   0.00000   0.00672   0.00671  -0.78073
   D102       1.25189   0.00007   0.00000   0.00527   0.00525   1.25714
   D103      -0.61716   0.00056   0.00000   0.01028   0.01031  -0.60685
   D104       1.46082   0.00031   0.00000   0.00584   0.00583   1.46665
   D105      -2.78304   0.00040   0.00000   0.00440   0.00437  -2.77866
   D106       1.32120   0.00016   0.00000   0.01168   0.01171   1.33291
   D107      -2.88401  -0.00009   0.00000   0.00724   0.00723  -2.87678
   D108      -0.84468   0.00001   0.00000   0.00579   0.00578  -0.83890
   D109      -0.51219  -0.00010   0.00000  -0.00080  -0.00080  -0.51299
   D110       2.65703   0.00000   0.00000  -0.00014  -0.00014   2.65688
   D111      -2.75834  -0.00015   0.00000   0.00038   0.00038  -2.75797
   D112       0.41087  -0.00004   0.00000   0.00103   0.00103   0.41190
   D113       1.56635   0.00007   0.00000  -0.00199  -0.00199   1.56435
   D114      -1.54763   0.00017   0.00000  -0.00133  -0.00133  -1.54896
         Item               Value     Threshold  Converged?
 Maximum Force            0.000954     0.000450     NO 
 RMS     Force            0.000189     0.000300     YES
 Maximum Displacement     0.620765     0.001800     NO 
 RMS     Displacement     0.135474     0.001200     NO 
 Predicted change in Energy=-9.794038D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 12:22:34 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.728400    0.511505    0.608694
      2          6           0        4.064852    0.179030   -0.097451
      3          6           0        3.899366   -0.368944   -1.508601
      4          1           0        3.272332   -1.251327   -1.546074
      5          1           0        4.870710   -0.645442   -1.904383
      6          1           0        3.475803    0.377452   -2.176609
      7          6           0        5.031019    1.358662   -0.078766
      8          1           0        5.146644    1.762168    0.922434
      9          1           0        4.704773    2.158191   -0.733458
     10          1           0        6.005357    1.024089   -0.419366
     11          6           0        1.809455    1.396183   -0.198086
     12          8           0        0.716520    1.027006   -0.584380
     13          7           0        1.950193   -0.691428    0.971139
     14          1           0        2.490061   -1.532283    0.837984
     15          1           0        1.733738   -0.660460    1.956210
     16         29           0        0.137963   -0.854581    0.041336
     17          1           0       -4.482353   -0.339040    0.065267
     18          1           0       -3.872197   -1.034696   -2.228610
     19          1           0       -3.704198    0.652264   -2.711216
     20          6           0       -4.211693   -0.024677   -2.027559
     21          6           0       -4.004603    0.398954   -0.575500
     22          1           0       -4.243652    2.498733   -1.021314
     23          6           0       -4.671247    1.755515   -0.352139
     24          1           0       -4.565730    2.109828    0.663835
     25          8           0       -3.123248    0.914975    2.054981
     26          6           0       -2.505269    0.449009   -0.207501
     27          1           0       -5.270464    0.009217   -2.260865
     28          7           0       -1.675956   -0.598212   -0.831820
     29          6           0       -2.202387    0.404054    1.281817
     30          8           0       -1.169175   -0.045081    1.715107
     31          1           0       -2.836185    0.877537    2.970718
     32          1           0       -5.730919    1.681796   -0.574141
     33         17           0       -0.050502   -3.130496    0.191238
     34          1           0        4.499951   -0.598491    0.526873
     35          1           0        2.978133    1.062306    1.508566
     36          8           0        2.263270    2.588374   -0.436168
     37          1           0        1.629157    3.094931   -0.951463
     38          1           0       -2.099196    1.402130   -0.542095
     39          1           0       -2.132009   -1.497293   -0.772678
     40          1           0       -1.569153   -0.400711   -1.814728
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547671   0.000000
     3  C    2.574741   1.522828   0.000000
     4  H    2.836629   2.184609   1.083132   0.000000
     5  H    3.499082   2.143400   1.084713   1.746509   0.000000
     6  H    2.886952   2.170080   1.087543   1.758379   1.751053
     7  C    2.548006   1.524913   2.511910   3.472465   2.715697
     8  H    2.740529   2.171812   3.465151   4.322930   3.723388
     9  H    2.901551   2.175105   2.763321   3.786429   3.042854
    10  H    3.472478   2.140868   2.749941   3.730471   2.506000
    11  C    1.509307   2.564839   3.033291   3.311554   4.055979
    12  O    2.395167   3.488193   3.596300   3.556379   4.668703
    13  N    1.477843   2.524156   3.170549   2.897913   4.098800
    14  H    2.070374   2.506710   2.974216   2.524800   3.738255
    15  H    2.044176   3.218130   4.096321   3.870709   4.974434
    16  Cu   2.983027   4.063012   4.097109   3.535753   5.121373
    17  H    7.281050   8.564437   8.528258   7.972693   9.563116
    18  H    7.349075   8.307328   7.833188   7.180326   8.757572
    19  H    7.240161   8.210594   7.765523   7.324834   8.709998
    20  C    7.443266   8.501059   8.134933   7.599153   9.104426
    21  C    6.837273   8.086593   7.995816   7.524575   9.034814
    22  H    7.430713   8.675585   8.646951   8.415957   9.681799
    23  C    7.564755   8.880855   8.905400   8.577122   9.961074
    24  H    7.467396   8.876625   9.084143   8.810010  10.160397
    25  O    6.041218   7.539454   7.979015   7.652706   9.056204
    26  C    5.297299   6.576586   6.586446   6.169570   7.647372
    27  H    8.512842   9.584221   9.208403   8.664829  10.168533
    28  N    4.764966   5.839544   5.620927   5.042051   6.634113
    29  C    4.977680   6.421160   6.753914   6.380424   7.828283
    30  O    4.089624   5.543521   6.015587   5.640684   7.066919
    31  H    6.056215   7.584582   8.184478   7.889706   9.245664
    32  H    8.621412   9.921827   9.890458   9.518739  10.935269
    33  Cl   4.600080   5.288898   5.110488   4.194134   5.897919
    34  H    2.092171   1.087948   2.134607   2.496067   2.459811
    35  H    1.084213   2.130828   3.464166   3.843212   4.259868
    36  O    2.370963   3.027435   3.545794   4.122305   4.405901
    37  H    3.211933   3.894152   4.178838   4.684393   5.040447
    38  H    5.042143   6.299933   6.328790   6.074711   7.391073
    39  H    5.437557   6.455003   6.179987   5.464937   7.144542
    40  H    5.017377   5.918374   5.477173   4.922977   6.445135
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.789698   0.000000
     8  H    3.783281   1.085628   0.000000
     9  H    2.600786   1.083653   1.758995   0.000000
    10  H    3.147172   1.085027   1.755727   1.753955   0.000000
    11  C    2.780122   3.223991   3.539257   3.041405   4.218177
    12  O    3.251269   4.356667   4.736766   4.148249   5.291412
    13  N    3.657637   3.846643   4.029864   4.314359   4.617452
    14  H    3.702235   3.956572   4.232962   4.581919   4.524740
    15  H    4.603503   4.369216   4.311119   4.899608   5.169894
    16  Cu   4.192656   5.371673   5.719318   5.525655   6.178023
    17  H    8.298892   9.664739   9.892795   9.553922  10.587023
    18  H    7.482644   9.466639   9.954447   9.273318  10.250758
    19  H    7.205119   9.150564   9.631859   8.768703   9.983301
    20  C    7.699449   9.546683   9.973653   9.270544  10.395880
    21  C    7.649868   9.100014   9.372699   8.886681  10.030677
    22  H    8.088542   9.391894   9.617606   8.959528  10.372035
    23  C    8.461806   9.714226   9.900281   9.392407  10.701840
    24  H    8.702615   9.654704   9.722035   9.375340  10.681762
    25  O    7.857656   8.440487   8.389966   8.402315   9.458633
    26  C    6.297280   7.592081   7.845567   7.428503   8.532665
    27  H    8.754420  10.616172  11.032786  10.317772  11.470188
    28  N    5.413040   7.027088   7.429447   6.951341   7.861588
    29  C    6.648553   7.421902   7.482105   7.405889   8.405090
    30  O    6.074521   6.605367   6.616951   6.734474   7.561284
    31  H    8.160040   8.451257   8.288764   8.498650   9.470324
    32  H    9.435727  10.778178  10.980327  10.447776  11.755710
    33  Cl   5.508832   6.785816   7.175175   7.172023   7.369318
    34  H    3.051255   2.116431   2.479393   3.038039   2.407153
    35  H    3.781166   2.611857   2.352828   3.034621   3.589217
    36  O    3.063910   3.049649   3.292759   2.496873   4.055920
    37  H    3.506533   3.917767   4.202436   3.222488   4.870590
    38  H    5.899340   7.145385   7.401126   6.848521   8.114294
    39  H    6.077273   7.742542   8.153299   7.752786   8.526367
    40  H    5.117428   7.047782   7.567829   6.861434   7.832643
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.216561   0.000000
    13  N    2.396876   2.625758   0.000000
    14  H    3.180028   3.423234   1.008080   0.000000
    15  H    2.979347   3.215101   1.009047   1.607025   0.000000
    16  Cu   2.813743   2.065580   2.043362   2.574159   2.500184
    17  H    6.532014   5.414463   6.505569   7.115861   6.505287
    18  H    6.504873   5.292488   6.652552   7.080249   7.005660
    19  H    6.104884   4.920022   6.880217   7.465783   7.285551
    20  C    6.451360   5.241764   6.885171   7.442965   7.184899
    21  C    5.911022   4.762723   6.248249   6.921580   6.360854
    22  H    6.207529   5.192321   7.246427   8.065294   7.387512
    23  C    6.492484   5.441754   7.182065   7.969338   7.224212
    24  H    6.472649   5.534683   7.099206   7.942260   7.002001
    25  O    5.444211   4.660751   5.430935   6.243348   5.107060
    26  C    4.417474   3.294851   4.747729   5.474659   4.886895
    27  H    7.503598   6.300037   7.941954   8.497343   8.203110
    28  N    4.065381   2.902844   4.050717   4.584369   4.404883
    29  C    4.389683   3.520054   4.305871   5.095632   4.132926
    30  O    3.822275   3.161148   3.271347   4.046125   2.977200
    31  H    5.647326   5.028199   5.419353   6.222917   4.927358
    32  H    7.555146   6.480611   8.186548   8.939179   8.222526
    33  Cl   4.909362   4.298224   3.249627   3.070347   3.521322
    34  H    3.426814   4.265146   2.589840   2.237948   3.114286
    35  H    2.095220   3.081650   2.102634   2.723928   2.171826
    36  O    1.297671   2.202787   3.582684   4.319110   4.069250
    37  H    1.867037   2.289971   4.258635   5.035314   4.750627
    38  H    3.923765   2.840908   4.803167   5.619313   5.018683
    39  H    4.923159   3.810729   4.511617   4.894792   4.805321
    40  H    4.154197   2.962505   4.497929   4.979413   5.019614
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.649051   0.000000
    18  H    4.611559   2.473480   0.000000
    19  H    4.960779   3.049109   1.762659   0.000000
    20  C    4.887594   2.133542   1.084351   1.087744   0.000000
    21  C    4.371806   1.087870   2.192181   2.171565   1.526704
    22  H    5.618940   3.048047   3.752421   2.560512   2.716827
    23  C    5.485975   2.144077   3.456139   2.778054   2.487429
    24  H    5.594636   2.522338   4.328425   3.775937   3.453267
    25  O    4.221563   2.716372   4.765637   4.808654   4.328370
    26  C    2.957692   2.145759   2.855653   2.783403   2.539463
    27  H    5.941158   2.480583   1.745264   1.752002   1.084700
    28  N    2.029392   2.957668   2.639131   3.034730   2.861589
    29  C    2.932609   2.688945   4.145041   4.273331   3.895265
    30  O    2.272754   3.712888   4.882477   5.148298   4.823369
    31  H    4.519631   3.554092   5.635865   5.752266   5.262013
    32  H    6.423067   2.459987   3.683944   3.120035   2.707863
    33  Cl   2.288619   5.239217   4.985318   6.006913   5.646652
    34  H    4.396392   8.997898   8.824727   8.908292   9.096545
    35  H    3.727437   7.726948   8.080280   7.913801   8.085747
    36  O    4.074172   7.370524   7.347342   6.673458   7.161404
    37  H    4.336814   7.083533   6.996414   6.124380   6.708611
    38  H    3.230792   3.013304   3.453402   2.800610   2.950428
    39  H    2.495690   2.750967   2.315597   3.293980   2.840495
    40  H    2.562268   3.467697   2.424303   2.543790   2.677633
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159854   0.000000
    23  C    1.527927   1.087660   0.000000
    24  H    2.185842   1.759179   1.081145   0.000000
    25  O    2.821789   3.636920   2.982790   2.333177   0.000000
    26  C    1.544645   2.808136   2.533641   2.786224   2.391202
    27  H    2.143537   2.964543   2.655532   3.669207   4.904840
    28  N    2.546102   4.027410   3.839516   4.233351   3.566232
    29  C    2.587978   3.722748   3.254463   2.979422   1.306448
    30  O    3.672016   4.838533   4.447489   4.157571   2.203548
    31  H    3.764293   4.532721   3.896111   3.135534   0.960407
    32  H    2.150780   1.754798   1.085184   1.753129   3.781566
    33  Cl   5.355354   7.123272   6.746824   6.933370   5.411205
    34  H    8.633513   9.404268   9.509199   9.462575   7.920786
    35  H    7.317237   7.785743   7.902896   7.662946   6.127571
    36  O    6.640723   6.533794   6.984858   6.933560   6.166090
    37  H    6.256907   5.903407   6.469027   6.477364   6.031274
    38  H    2.153614   2.455785   2.603154   2.835295   2.833868
    39  H    2.672310   4.526486   4.147932   4.582346   3.846719
    40  H    2.847204   4.023583   4.051106   4.628775   4.372744
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472177   0.000000
    28  N    1.474519   3.915561   0.000000
    29  C    1.520470   4.703146   2.397734   0.000000
    30  O    2.392843   5.712431   2.655113   1.207059   0.000000
    31  H    3.224007   5.835165   4.240668   1.865013   2.281821
    32  H    3.472607   2.419623   4.659137   4.186614   5.388160
    33  Cl   4.358639   6.566476   3.178240   4.279371   3.618479
    34  H    7.121072  10.178496   6.323597   6.818825   5.818689
    35  H    5.778297   9.130003   5.467657   5.227093   4.297572
    36  O    5.231457   8.169376   5.082162   5.259736   4.831640
    37  H    4.964661   7.670783   4.957559   5.187397   4.980053
    38  H    1.088710   3.866693   2.065052   2.081697   2.838014
    39  H    2.060786   3.786050   1.009866   2.800183   3.037276
    40  H    2.044876   3.750571   1.008227   3.261476   3.570182
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.646756   0.000000
    33  Cl   5.616927   7.484056   0.000000
    34  H    7.872098  10.539575   5.218268   0.000000
    35  H    5.998193   8.976025   5.337375   2.457214   0.000000
    36  O    6.366968   8.046613   6.201020   4.010772   2.573306
    37  H    6.343471   7.504002   6.548508   4.905945   3.464541
    38  H    3.627425   3.642616   5.027884   6.978102   5.486343
    39  H    4.488730   4.806056   2.815876   6.817592   6.153793
    40  H    5.112708   4.816242   3.712402   6.508166   5.819151
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961368   0.000000
    38  H    4.522113   4.115066   0.000000
    39  H    6.010357   5.938590   2.908762   0.000000
    40  H    5.051982   4.816007   2.269532   1.614053   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.33D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.760848   -0.467601    0.667531
      2          6           0       -4.098634   -0.169305   -0.051240
      3          6           0       -3.937025    0.284169   -1.495971
      4          1           0       -3.302371    1.156360   -1.594319
      5          1           0       -4.908297    0.543387   -1.903449
      6          1           0       -3.524308   -0.508009   -2.116349
      7          6           0       -5.075175   -1.336163    0.049613
      8          1           0       -5.188182   -1.672606    1.075587
      9          1           0       -4.760163   -2.179585   -0.553472
     10          1           0       -6.048580   -1.015378   -0.306564
     11          6           0       -1.854878   -1.411406   -0.085104
     12          8           0       -0.761107   -1.078342   -0.500741
     13          7           0       -1.969681    0.749047    0.946533
     14          1           0       -2.502827    1.584460    0.761965
     15          1           0       -1.747397    0.780192    1.930300
     16         29           0       -0.161875    0.834478   -0.002080
     17          1           0        4.453707    0.278519    0.029406
     18          1           0        3.835558    0.829181   -2.301424
     19          1           0        3.649490   -0.883954   -2.672253
     20          6           0        4.167253   -0.168747   -2.036968
     21          6           0        3.965407   -0.495096   -0.559274
     22          1           0        4.182899   -2.621562   -0.868806
     23          6           0        4.621270   -1.840417   -0.251838
     24          1           0        4.518903   -2.126907    0.785620
     25          8           0        3.095830   -0.830711    2.104124
     26          6           0        2.468000   -0.507129   -0.180383
     27          1           0        5.224209   -0.227615   -2.273515
     28          7           0        1.644221    0.504961   -0.866873
     29          6           0        2.174789   -0.362589    1.304529
     30          8           0        1.148344    0.123390    1.713463
     31          1           0        2.814806   -0.731122    3.017081
     32          1           0        5.680160   -1.791177   -0.484115
     33         17           0        0.047858    3.113467   -0.001694
     34          1           0       -4.522878    0.651196    0.523586
     35          1           0       -3.009901   -0.956360    1.602735
     36          8           0       -2.320804   -2.612272   -0.242530
     37          1           0       -1.694458   -3.157161   -0.727315
     38          1           0        2.051351   -1.476164   -0.449944
     39          1           0        2.108652    1.401693   -0.868938
     40          1           0        1.529553    0.244960   -1.834226
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5147023      0.1925570      0.1687413
 Leave Link  202 at Wed Aug  4 12:22:34 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2158.1853603246 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2750
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.28D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     172
 GePol: Fraction of low-weight points (<1% of avg)   =       6.25%
 GePol: Cavity surface area                          =    370.963 Ang**2
 GePol: Cavity volume                                =    400.324 Ang**3
 Leave Link  301 at Wed Aug  4 12:22:34 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.11D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   599   599   599   599   599 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 12:22:35 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 12:22:35 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26755.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999728    0.020996   -0.000698    0.010172 Ang=   2.67 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75838082252    
 Leave Link  401 at Wed Aug  4 12:22:40 2021, MaxMem=  4294967296 cpu:        84.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22687500.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.77D-15 for   2740.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.61D-15 for   2478   1194.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2740.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.83D-12 for   2323   2308.
 E= -2905.06727379094    
 DIIS: error= 4.27D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.06727379094     IErMin= 1 ErrMin= 4.27D-03
 ErrMax= 4.27D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.03D-01
 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.467 Goal=   None    Shift=    0.000
 Gap=     0.466 Goal=   None    Shift=    0.000
 GapD=    0.466 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.57D-03 MaxDP=1.50D+00              OVMax= 3.76D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.01D-03    CP:  1.07D+00
 E= -2905.10384141993     Delta-E=       -0.036567628984 Rises=F Damp=F
 DIIS: error= 9.13D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10384141993     IErMin= 2 ErrMin= 9.13D-04
 ErrMax= 9.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-03 BMatP= 1.03D-01
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.13D-03
 Coeff-Com: -0.903D-01 0.109D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.895D-01 0.109D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.306 Goal=   None    Shift=    0.000
 RMSDP=5.50D-04 MaxDP=9.13D-02 DE=-3.66D-02 OVMax= 7.84D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.38D-04    CP:  1.07D+00  1.08D+00
 E= -2905.10486564015     Delta-E=       -0.001024220225 Rises=F Damp=F
 DIIS: error= 4.21D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10486564015     IErMin= 3 ErrMin= 4.21D-04
 ErrMax= 4.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-04 BMatP= 2.33D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03
 Coeff-Com: -0.478D-01 0.434D+00 0.614D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.476D-01 0.432D+00 0.616D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.01D-04 MaxDP=1.51D-02 DE=-1.02D-03 OVMax= 2.92D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.49D-05    CP:  1.07D+00  1.08D+00  9.09D-01
 E= -2905.10502589160     Delta-E=       -0.000160251449 Rises=F Damp=F
 DIIS: error= 2.94D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10502589160     IErMin= 4 ErrMin= 2.94D-04
 ErrMax= 2.94D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-04 BMatP= 8.68D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
 Coeff-Com: -0.576D-02-0.176D-03 0.298D+00 0.708D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.575D-02-0.176D-03 0.297D+00 0.709D+00
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.38D-05 MaxDP=9.43D-03 DE=-1.60D-04 OVMax= 2.95D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.21D-05    CP:  1.07D+00  1.08D+00  9.77D-01  9.10D-01
 E= -2905.10508499950     Delta-E=       -0.000059107893 Rises=F Damp=F
 DIIS: error= 2.63D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10508499950     IErMin= 5 ErrMin= 2.63D-04
 ErrMax= 2.63D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-05 BMatP= 1.92D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03
 Coeff-Com:  0.188D-02-0.435D-01 0.811D-01 0.341D+00 0.620D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.187D-02-0.434D-01 0.809D-01 0.340D+00 0.621D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=2.30D-03 DE=-5.91D-05 OVMax= 2.19D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.20D-05    CP:  1.07D+00  1.08D+00  9.87D-01  9.33D-01  9.83D-01
 E= -2905.10511113656     Delta-E=       -0.000026137065 Rises=F Damp=F
 DIIS: error= 2.38D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10511113656     IErMin= 6 ErrMin= 2.38D-04
 ErrMax= 2.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 4.12D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03
 Coeff-Com:  0.213D-02-0.158D-01-0.485D-01-0.591D-01 0.204D+00 0.917D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.212D-02-0.158D-01-0.484D-01-0.589D-01 0.204D+00 0.917D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.65D-05 MaxDP=3.96D-03 DE=-2.61D-05 OVMax= 3.27D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.21D-06    CP:  1.07D+00  1.08D+00  9.92D-01  9.66D-01  1.07D+00
                    CP:  1.64D+00
 E= -2905.10514222829     Delta-E=       -0.000031091724 Rises=F Damp=F
 DIIS: error= 2.17D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10514222829     IErMin= 7 ErrMin= 2.17D-04
 ErrMax= 2.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-05 BMatP= 2.06D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
 Coeff-Com: -0.114D-02 0.456D-01-0.129D+00-0.451D+00-0.667D+00 0.569D+00
 Coeff-Com:  0.163D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.114D-02 0.455D-01-0.128D+00-0.450D+00-0.666D+00 0.567D+00
 Coeff:      0.163D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.54D-05 MaxDP=2.14D-03 DE=-3.11D-05 OVMax= 8.65D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.50D-05    CP:  1.07D+00  1.08D+00  9.90D-01  9.62D-01  1.31D+00
                    CP:  2.89D+00  2.24D+00
 E= -2905.10520375301     Delta-E=       -0.000061524725 Rises=F Damp=F
 DIIS: error= 1.38D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10520375301     IErMin= 8 ErrMin= 1.38D-04
 ErrMax= 1.38D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-06 BMatP= 1.60D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.38D-03
 Coeff-Com: -0.300D-02 0.503D-01-0.450D-01-0.267D+00-0.687D+00-0.531D+00
 Coeff-Com:  0.116D+01 0.132D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.299D-02 0.502D-01-0.449D-01-0.267D+00-0.686D+00-0.530D+00
 Coeff:      0.116D+01 0.132D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.06D-05 MaxDP=8.84D-03 DE=-6.15D-05 OVMax= 1.19D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.15D-05    CP:  1.07D+00  1.08D+00  9.75D-01  9.32D-01  1.55D+00
                    CP:  3.00D+00  3.00D+00  2.62D+00
 E= -2905.10524864698     Delta-E=       -0.000044893969 Rises=F Damp=F
 DIIS: error= 5.53D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10524864698     IErMin= 9 ErrMin= 5.53D-05
 ErrMax= 5.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 8.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.526D-03 0.696D-03 0.266D-01 0.639D-01 0.748D-02-0.333D+00
 Coeff-Com: -0.196D+00 0.383D+00 0.105D+01
 Coeff:     -0.526D-03 0.696D-03 0.266D-01 0.639D-01 0.748D-02-0.333D+00
 Coeff:     -0.196D+00 0.383D+00 0.105D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=4.67D-03 DE=-4.49D-05 OVMax= 4.69D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.07D+00  1.08D+00  9.65D-01  9.23D-01  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.46D+00
 E= -2905.10525554051     Delta-E=       -0.000006893534 Rises=F Damp=F
 DIIS: error= 2.27D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10525554051     IErMin=10 ErrMin= 2.27D-05
 ErrMax= 2.27D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 1.69D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.421D-03-0.956D-02 0.162D-01 0.665D-01 0.140D+00-0.119D-01
 Coeff-Com: -0.257D+00-0.168D+00 0.306D+00 0.918D+00
 Coeff:      0.421D-03-0.956D-02 0.162D-01 0.665D-01 0.140D+00-0.119D-01
 Coeff:     -0.257D+00-0.168D+00 0.306D+00 0.918D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=3.16D-03 DE=-6.89D-06 OVMax= 1.09D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.65D-06    CP:  1.07D+00  1.08D+00  9.63D-01  9.02D-01  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.61D+00  1.51D+00
 E= -2905.10525639995     Delta-E=       -0.000000859435 Rises=F Damp=F
 DIIS: error= 1.79D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10525639995     IErMin=11 ErrMin= 1.79D-05
 ErrMax= 1.79D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 4.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.915D-04-0.201D-03-0.397D-02-0.136D-01 0.942D-02 0.213D-01
 Coeff-Com:  0.724D-01-0.955D-01-0.186D+00 0.135D+00 0.106D+01
 Coeff:      0.915D-04-0.201D-03-0.397D-02-0.136D-01 0.942D-02 0.213D-01
 Coeff:      0.724D-01-0.955D-01-0.186D+00 0.135D+00 0.106D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.36D-06 MaxDP=4.61D-04 DE=-8.59D-07 OVMax= 3.97D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.59D-06    CP:  1.07D+00  1.08D+00  9.63D-01  8.97D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.68D+00  1.72D+00
                    CP:  1.16D+00
 E= -2905.10525668013     Delta-E=       -0.000000280179 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10525668013     IErMin=12 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-08 BMatP= 1.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.785D-04 0.192D-02-0.355D-02-0.139D-01-0.273D-01 0.277D-02
 Coeff-Com:  0.581D-01 0.218D-01-0.756D-01-0.142D+00 0.120D+00 0.106D+01
 Coeff:     -0.785D-04 0.192D-02-0.355D-02-0.139D-01-0.273D-01 0.277D-02
 Coeff:      0.581D-01 0.218D-01-0.756D-01-0.142D+00 0.120D+00 0.106D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.17D-06 MaxDP=2.03D-04 DE=-2.80D-07 OVMax= 2.34D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.93D-07    CP:  1.07D+00  1.08D+00  9.63D-01  8.97D-01  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.70D+00  1.77D+00
                    CP:  1.25D+00  1.38D+00
 E= -2905.10525684344     Delta-E=       -0.000000163312 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10525684344     IErMin=13 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-08 BMatP= 8.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.502D-04 0.124D-03 0.203D-02 0.859D-02-0.955D-02 0.725D-03
 Coeff-Com: -0.512D-01 0.591D-01 0.109D+00-0.122D+00-0.782D+00 0.287D+00
 Coeff-Com:  0.150D+01
 Coeff:     -0.502D-04 0.124D-03 0.203D-02 0.859D-02-0.955D-02 0.725D-03
 Coeff:     -0.512D-01 0.591D-01 0.109D+00-0.122D+00-0.782D+00 0.287D+00
 Coeff:      0.150D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=2.49D-04 DE=-1.63D-07 OVMax= 3.91D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.26D-07    CP:  1.07D+00  1.08D+00  9.63D-01  8.96D-01  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.71D+00  1.80D+00
                    CP:  1.34D+00  1.90D+00  2.39D+00
 E= -2905.10525707055     Delta-E=       -0.000000227112 Rises=F Damp=F
 DIIS: error= 9.70D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10525707055     IErMin=14 ErrMin= 9.70D-06
 ErrMax= 9.70D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-08 BMatP= 6.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.666D-04-0.173D-02 0.362D-02 0.128D-01 0.239D-01-0.179D-02
 Coeff-Com: -0.548D-01-0.142D-01 0.914D-01 0.732D-01-0.338D+00-0.100D+01
 Coeff-Com:  0.421D+00 0.179D+01
 Coeff:      0.666D-04-0.173D-02 0.362D-02 0.128D-01 0.239D-01-0.179D-02
 Coeff:     -0.548D-01-0.142D-01 0.914D-01 0.732D-01-0.338D+00-0.100D+01
 Coeff:      0.421D+00 0.179D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.59D-06 MaxDP=3.09D-04 DE=-2.27D-07 OVMax= 6.08D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.07D+00  1.08D+00  9.65D-01  8.93D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.72D+00  1.83D+00
                    CP:  1.49D+00  2.53D+00  3.00D+00  2.64D+00
 E= -2905.10525728236     Delta-E=       -0.000000211805 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10525728236     IErMin=15 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 3.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-04-0.874D-03 0.116D-02 0.344D-02 0.145D-01-0.110D-02
 Coeff-Com: -0.108D-01-0.266D-01 0.110D-01 0.857D-01 0.127D+00-0.667D+00
 Coeff-Com: -0.394D+00 0.101D+01 0.847D+00
 Coeff:      0.464D-04-0.874D-03 0.116D-02 0.344D-02 0.145D-01-0.110D-02
 Coeff:     -0.108D-01-0.266D-01 0.110D-01 0.857D-01 0.127D+00-0.667D+00
 Coeff:     -0.394D+00 0.101D+01 0.847D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=2.74D-04 DE=-2.12D-07 OVMax= 2.79D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.81D-07    CP:  1.07D+00  1.08D+00  9.65D-01  8.94D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.72D+00  1.81D+00
                    CP:  1.54D+00  2.64D+00  3.00D+00  3.00D+00  1.60D+00
 E= -2905.10525731960     Delta-E=       -0.000000037247 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10525731960     IErMin=16 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 1.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-05 0.111D-03-0.627D-03-0.161D-02-0.223D-02 0.490D-02
 Coeff-Com:  0.469D-02-0.476D-02-0.235D-01 0.208D-01 0.175D+00 0.291D-01
 Coeff-Com: -0.316D+00-0.127D+00 0.327D+00 0.914D+00
 Coeff:      0.236D-05 0.111D-03-0.627D-03-0.161D-02-0.223D-02 0.490D-02
 Coeff:      0.469D-02-0.476D-02-0.235D-01 0.208D-01 0.175D+00 0.291D-01
 Coeff:     -0.316D+00-0.127D+00 0.327D+00 0.914D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.71D-07 MaxDP=1.49D-04 DE=-3.72D-08 OVMax= 9.26D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.30D-07    CP:  1.07D+00  1.08D+00  9.65D-01  8.95D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.72D+00  1.80D+00
                    CP:  1.54D+00  2.57D+00  3.00D+00  3.00D+00  1.84D+00
                    CP:  1.50D+00
 E= -2905.10525732358     Delta-E=       -0.000000003978 Rises=F Damp=F
 DIIS: error= 6.28D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10525732358     IErMin=17 ErrMin= 6.28D-07
 ErrMax= 6.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 3.47D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-05 0.145D-03-0.423D-03-0.935D-03-0.309D-02 0.385D-02
 Coeff-Com:  0.118D-02 0.232D-02-0.104D-01-0.430D-02 0.439D-01 0.904D-01
 Coeff-Com: -0.513D-01-0.157D+00-0.198D-01 0.230D+00 0.876D+00
 Coeff:     -0.445D-05 0.145D-03-0.423D-03-0.935D-03-0.309D-02 0.385D-02
 Coeff:      0.118D-02 0.232D-02-0.104D-01-0.430D-02 0.439D-01 0.904D-01
 Coeff:     -0.513D-01-0.157D+00-0.198D-01 0.230D+00 0.876D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.03D-07 MaxDP=7.47D-05 DE=-3.98D-09 OVMax= 1.78D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.07D+00  1.08D+00  9.65D-01  8.95D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.72D+00  1.80D+00
                    CP:  1.55D+00  2.51D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.65D+00  1.20D+00
 E= -2905.10525732389     Delta-E=       -0.000000000314 Rises=F Damp=F
 DIIS: error= 2.85D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10525732389     IErMin=18 ErrMin= 2.85D-07
 ErrMax= 2.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 4.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.655D-07-0.143D-04 0.453D-04 0.171D-03 0.107D-03 0.203D-03
 Coeff-Com: -0.992D-03 0.865D-03 0.250D-02-0.575D-02-0.289D-01 0.101D-02
 Coeff-Com:  0.576D-01 0.189D-01-0.744D-01-0.203D+00 0.198D+00 0.103D+01
 Coeff:      0.655D-07-0.143D-04 0.453D-04 0.171D-03 0.107D-03 0.203D-03
 Coeff:     -0.992D-03 0.865D-03 0.250D-02-0.575D-02-0.289D-01 0.101D-02
 Coeff:      0.576D-01 0.189D-01-0.744D-01-0.203D+00 0.198D+00 0.103D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.65D-08 MaxDP=1.44D-05 DE=-3.14D-10 OVMax= 9.51D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.78D-08    CP:  1.07D+00  1.08D+00  9.65D-01  8.95D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.72D+00  1.80D+00
                    CP:  1.55D+00  2.51D+00  3.00D+00  3.00D+00  1.87D+00
                    CP:  1.68D+00  1.36D+00  1.15D+00
 E= -2905.10525732397     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 2.29D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10525732397     IErMin=19 ErrMin= 2.29D-07
 ErrMax= 2.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 8.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.893D-06-0.244D-04 0.631D-04 0.151D-03 0.513D-03-0.542D-03
 Coeff-Com: -0.256D-03-0.477D-03 0.149D-02 0.118D-02-0.412D-02-0.135D-01
 Coeff-Com:  0.376D-02 0.211D-01 0.609D-02-0.216D-01-0.103D+00-0.168D-01
 Coeff-Com:  0.113D+01
 Coeff:      0.893D-06-0.244D-04 0.631D-04 0.151D-03 0.513D-03-0.542D-03
 Coeff:     -0.256D-03-0.477D-03 0.149D-02 0.118D-02-0.412D-02-0.135D-01
 Coeff:      0.376D-02 0.211D-01 0.609D-02-0.216D-01-0.103D+00-0.168D-01
 Coeff:      0.113D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.93D-08 MaxDP=4.00D-06 DE=-7.19D-11 OVMax= 4.31D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.04D-08    CP:  1.07D+00  1.08D+00  9.65D-01  8.95D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.72D+00  1.80D+00
                    CP:  1.55D+00  2.51D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.68D+00  1.36D+00  1.21D+00  1.30D+00
 E= -2905.10525732415     Delta-E=       -0.000000000184 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10525732415     IErMin=20 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-11 BMatP= 2.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-06 0.559D-05-0.180D-04-0.437D-04-0.864D-04 0.285D-05
 Coeff-Com:  0.167D-03-0.123D-03-0.782D-03 0.192D-02 0.951D-02 0.120D-02
 Coeff-Com: -0.191D-01-0.871D-02 0.234D-01 0.703D-01-0.565D-01-0.345D+00
 Coeff-Com: -0.162D+00 0.149D+01
 Coeff:     -0.110D-06 0.559D-05-0.180D-04-0.437D-04-0.864D-04 0.285D-05
 Coeff:      0.167D-03-0.123D-03-0.782D-03 0.192D-02 0.951D-02 0.120D-02
 Coeff:     -0.191D-01-0.871D-02 0.234D-01 0.703D-01-0.565D-01-0.345D+00
 Coeff:     -0.162D+00 0.149D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.64D-08 MaxDP=5.08D-06 DE=-1.84D-10 OVMax= 5.52D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10525732427     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 1.64D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10525732427     IErMin=20 ErrMin= 1.64D-07
 ErrMax= 1.64D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.156D-04-0.592D-04-0.116D-03-0.444D-03 0.574D-03 0.661D-04
 Coeff-Com:  0.507D-03-0.131D-02-0.132D-02 0.268D-02 0.131D-01-0.135D-02
 Coeff-Com: -0.194D-01-0.880D-02 0.142D-01 0.977D-01 0.396D-01-0.107D+01
 Coeff-Com: -0.155D-01 0.195D+01
 Coeff:      0.156D-04-0.592D-04-0.116D-03-0.444D-03 0.574D-03 0.661D-04
 Coeff:      0.507D-03-0.131D-02-0.132D-02 0.268D-02 0.131D-01-0.135D-02
 Coeff:     -0.194D-01-0.880D-02 0.142D-01 0.977D-01 0.396D-01-0.107D+01
 Coeff:     -0.155D-01 0.195D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.17D-08 MaxDP=1.75D-05 DE=-1.16D-10 OVMax= 9.55D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.15D-08    CP:  1.00D+00
 E= -2905.10525732430     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 9.69D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10525732430     IErMin=20 ErrMin= 9.69D-08
 ErrMax= 9.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 9.68D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.555D-05 0.532D-05 0.250D-05-0.797D-04 0.288D-04 0.263D-03
 Coeff-Com:  0.524D-03-0.214D-02-0.822D-02 0.302D-02 0.167D-01 0.126D-02
 Coeff-Com: -0.222D-01-0.534D-01 0.759D-01 0.297D+00-0.116D+00-0.124D+01
 Coeff-Com:  0.449D+00 0.160D+01
 Coeff:      0.555D-05 0.532D-05 0.250D-05-0.797D-04 0.288D-04 0.263D-03
 Coeff:      0.524D-03-0.214D-02-0.822D-02 0.302D-02 0.167D-01 0.126D-02
 Coeff:     -0.222D-01-0.534D-01 0.759D-01 0.297D+00-0.116D+00-0.124D+01
 Coeff:      0.449D+00 0.160D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.37D-08 MaxDP=4.68D-06 DE=-3.55D-11 OVMax= 9.94D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.42D-08    CP:  1.00D+00  1.56D+00
 E= -2905.10525732417     Delta-E=        0.000000000134 Rises=F Damp=F
 DIIS: error= 3.07D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10525732430     IErMin=20 ErrMin= 3.07D-08
 ErrMax= 3.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-13 BMatP= 4.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-04 0.408D-04-0.172D-03 0.156D-03-0.114D-04 0.280D-03
 Coeff-Com: -0.226D-03-0.168D-02-0.808D-03 0.283D-02 0.157D-02-0.178D-02
 Coeff-Com: -0.735D-02 0.274D-03 0.348D-01 0.166D+00-0.181D+00-0.313D+00
 Coeff-Com:  0.237D+00 0.106D+01
 Coeff:     -0.175D-04 0.408D-04-0.172D-03 0.156D-03-0.114D-04 0.280D-03
 Coeff:     -0.226D-03-0.168D-02-0.808D-03 0.283D-02 0.157D-02-0.178D-02
 Coeff:     -0.735D-02 0.274D-03 0.348D-01 0.166D+00-0.181D+00-0.313D+00
 Coeff:      0.237D+00 0.106D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.66D-08 MaxDP=1.30D-05 DE= 1.34D-10 OVMax= 2.60D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.42D-09    CP:  1.00D+00  1.49D+00  1.51D+00
 E= -2905.10525732428     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10525732430     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 8.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-04-0.737D-05 0.101D-05-0.617D-04-0.238D-04 0.384D-03
 Coeff-Com:  0.109D-02-0.113D-02-0.232D-02 0.667D-03 0.384D-02 0.736D-02
 Coeff-Com: -0.168D-01-0.474D-01 0.811D-01 0.190D+00-0.185D+00-0.259D+00
 Coeff-Com:  0.296D+00 0.932D+00
 Coeff:      0.138D-04-0.737D-05 0.101D-05-0.617D-04-0.238D-04 0.384D-03
 Coeff:      0.109D-02-0.113D-02-0.232D-02 0.667D-03 0.384D-02 0.736D-02
 Coeff:     -0.168D-01-0.474D-01 0.811D-01 0.190D+00-0.185D+00-0.259D+00
 Coeff:      0.296D+00 0.932D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.04D-09 MaxDP=3.29D-06 DE=-1.15D-10 OVMax= 7.34D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.08D-09    CP:  1.00D+00  1.46D+00  1.67D+00  1.14D+00
 E= -2905.10525732419     Delta-E=        0.000000000094 Rises=F Damp=F
 DIIS: error= 8.49D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10525732430     IErMin=20 ErrMin= 8.49D-09
 ErrMax= 8.49D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-14 BMatP= 1.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-04-0.194D-04-0.358D-04-0.887D-04 0.159D-03 0.697D-03
 Coeff-Com: -0.373D-03-0.122D-02 0.323D-03 0.132D-02 0.233D-02-0.536D-02
 Coeff-Com: -0.155D-01 0.987D-03 0.644D-01-0.120D-02-0.826D-01-0.933D-01
 Coeff-Com:  0.156D+00 0.973D+00
 Coeff:      0.390D-04-0.194D-04-0.358D-04-0.887D-04 0.159D-03 0.697D-03
 Coeff:     -0.373D-03-0.122D-02 0.323D-03 0.132D-02 0.233D-02-0.536D-02
 Coeff:     -0.155D-01 0.987D-03 0.644D-01-0.120D-02-0.826D-01-0.933D-01
 Coeff:      0.156D+00 0.973D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.27D-09 MaxDP=1.73D-06 DE= 9.37D-11 OVMax= 1.67D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.28D-09    CP:  1.00D+00  1.50D+00  1.65D+00  1.06D+00  1.52D+00
 E= -2905.10525732429     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 7.99D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10525732430     IErMin=20 ErrMin= 7.99D-09
 ErrMax= 7.99D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 4.66D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-05 0.115D-04-0.154D-04-0.552D-04-0.215D-04 0.281D-03
 Coeff-Com:  0.922D-04-0.269D-03-0.452D-03-0.587D-03 0.313D-02 0.638D-02
 Coeff-Com: -0.228D-01-0.324D-01 0.500D-01 0.534D-01-0.105D+00-0.272D+00
 Coeff-Com:  0.214D+00 0.111D+01
 Coeff:     -0.186D-05 0.115D-04-0.154D-04-0.552D-04-0.215D-04 0.281D-03
 Coeff:      0.922D-04-0.269D-03-0.452D-03-0.587D-03 0.313D-02 0.638D-02
 Coeff:     -0.228D-01-0.324D-01 0.500D-01 0.534D-01-0.105D+00-0.272D+00
 Coeff:      0.214D+00 0.111D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.02D-09 MaxDP=1.12D-06 DE=-1.06D-10 OVMax= 1.39D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.62D-10    CP:  1.00D+00  1.51D+00  1.63D+00  1.04D+00  1.85D+00
                    CP:  1.41D+00
 E= -2905.10525732435     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 6.85D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10525732435     IErMin=20 ErrMin= 6.85D-09
 ErrMax= 6.85D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-14 BMatP= 1.95D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.95D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.25D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-7.30D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.47D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.47D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.467D-05-0.414D-04-0.408D-04 0.155D-03 0.139D-02 0.132D-02
 Coeff-Com: -0.116D-01-0.865D-02 0.215D-01 0.172D-01-0.377D-01-0.114D+00
 Coeff-Com: -0.940D-01 0.358D+00 0.867D+00
 Coeff:      0.467D-05-0.414D-04-0.408D-04 0.155D-03 0.139D-02 0.132D-02
 Coeff:     -0.116D-01-0.865D-02 0.215D-01 0.172D-01-0.377D-01-0.114D+00
 Coeff:     -0.940D-01 0.358D+00 0.867D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.22D-10 MaxDP=2.40D-07 DE=-5.64D-11 OVMax= 9.87D-08

 Error on total polarization charges =  0.01709
 SCF Done:  E(UBHandHLYP) =  -2905.10525732     A.U. after   27 cycles
            NFock= 27  Conv=0.82D-09     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900695534008D+03 PE=-1.119036584617D+04 EE= 3.226379694512D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Wed Aug  4 12:35:37 2021, MaxMem=  4294967296 cpu:     12387.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.17295090D+03


 **** Warning!!: The largest beta MO coefficient is  0.17325526D+03

 Leave Link  801 at Wed Aug  4 12:35:37 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 12:35:38 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 12:35:38 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 12:50:04 2021, MaxMem=  4294967296 cpu:     13830.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+02 2.69D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D+01 4.09D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.32D-01 1.65D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.88D-03 7.43D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 5.80D-05 8.60D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.93D-07 6.71D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 6.06D-09 5.76D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 6.03D-11 5.00D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 5.79D-13 4.42D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.70D-14 9.67D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 7.25D-16 1.65D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 14:12:22 2021, MaxMem=  4294967296 cpu:     78964.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Aug  4 14:12:40 2021, MaxMem=  4294967296 cpu:       290.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 14:12:40 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 14:22:31 2021, MaxMem=  4294967296 cpu:      9437.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.61364024D-01-3.60273765D+00 2.73479866D-01
 Polarizability= 2.33903178D+02-2.68401370D+00 2.18424863D+02
                -6.98332630D+00-8.61220078D-01 1.97097390D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000527729    0.000047290   -0.000436277
      2        6           0.000136495    0.000199842    0.000568977
      3        6          -0.000753268    0.000558464   -0.000391025
      4        1          -0.001753309   -0.001210061    0.000251179
      5        1          -0.000045519    0.000003050   -0.000002459
      6        1           0.000001582   -0.000099035    0.000030729
      7        6           0.000144080   -0.000141591    0.000305273
      8        1           0.000126164    0.000050695   -0.000024402
      9        1          -0.000059068    0.000173614   -0.000003255
     10        1          -0.000007444    0.000087832   -0.000006752
     11        6          -0.000199434   -0.000010025   -0.000295345
     12        8           0.000835188   -0.000302707    0.000075708
     13        7           0.000022460   -0.000075325    0.000543050
     14        1           0.000508500    0.000054022   -0.000927728
     15        1           0.000273863   -0.001077585    0.000309467
     16       29           0.000670776    0.000957173    0.000765846
     17        1          -0.000100788   -0.000114455   -0.000093260
     18        1           0.000048634   -0.000003489    0.000016692
     19        1           0.000020918   -0.000048878   -0.000114429
     20        6           0.000000890   -0.000002166    0.000000756
     21        6          -0.000036109    0.000121780   -0.000071109
     22        1           0.000003763    0.000024397   -0.000005650
     23        6           0.000033989   -0.000007725   -0.000015793
     24        1          -0.000012245    0.000005183   -0.000041547
     25        8           0.000097761   -0.000073450   -0.000084294
     26        6           0.000027722    0.000015332   -0.000010907
     27        1           0.000005294   -0.000000110   -0.000005566
     28        7           0.000173570   -0.000059161   -0.000379255
     29        6          -0.000137749    0.000408591    0.000026351
     30        8           0.000694230   -0.000201178   -0.000223115
     31        1          -0.000018381    0.000087801    0.000057405
     32        1           0.000017755   -0.000023586   -0.000025028
     33       17           0.001179115    0.000684905   -0.000265823
     34        1          -0.000177610   -0.000164515   -0.000095243
     35        1          -0.001103283    0.000400473    0.000499280
     36        8           0.000118722   -0.000164100   -0.000277525
     37        1           0.000077016    0.000057423    0.000049813
     38        1           0.000039342   -0.000129394   -0.000057621
     39        1          -0.000215296   -0.000030296    0.000336620
     40        1          -0.000110600    0.000000963    0.000016262
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001753309 RMS     0.000379928
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 14:22:31 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003730012 RMS     0.000698248
 Search for a local minimum.
 Step number   2 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .69825D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0
     Eigenvalues ---    0.00018   0.00088   0.00140   0.00192   0.00229
     Eigenvalues ---    0.00304   0.00305   0.00339   0.00355   0.00473
     Eigenvalues ---    0.00572   0.00942   0.01154   0.01526   0.01853
     Eigenvalues ---    0.02013   0.02106   0.02911   0.03163   0.03386
     Eigenvalues ---    0.03575   0.03806   0.03827   0.03929   0.04020
     Eigenvalues ---    0.04244   0.04397   0.04475   0.04515   0.04623
     Eigenvalues ---    0.04701   0.04738   0.04762   0.04817   0.04866
     Eigenvalues ---    0.04890   0.04902   0.04935   0.04971   0.05057
     Eigenvalues ---    0.05115   0.05131   0.05340   0.05796   0.05868
     Eigenvalues ---    0.06398   0.07230   0.07855   0.08293   0.09342
     Eigenvalues ---    0.10136   0.12681   0.12709   0.13091   0.13111
     Eigenvalues ---    0.13279   0.13507   0.13730   0.14495   0.14517
     Eigenvalues ---    0.14983   0.15058   0.15467   0.15850   0.15929
     Eigenvalues ---    0.16050   0.16826   0.17991   0.18646   0.19126
     Eigenvalues ---    0.19728   0.19874   0.20910   0.21252   0.24568
     Eigenvalues ---    0.25467   0.26411   0.27318   0.28970   0.30272
     Eigenvalues ---    0.31137   0.31410   0.31957   0.32115   0.33856
     Eigenvalues ---    0.34064   0.34803   0.34880   0.34895   0.34946
     Eigenvalues ---    0.35006   0.35262   0.35517   0.35536   0.35577
     Eigenvalues ---    0.35715   0.35821   0.35950   0.36340   0.36404
     Eigenvalues ---    0.36525   0.36623   0.40947   0.46850   0.47141
     Eigenvalues ---    0.47582   0.47612   0.48598   0.50073   0.54945
     Eigenvalues ---    0.54997   0.76655   0.80929   0.89035
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-3.55841332D-04.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=T DC= -5.68D-04 SmlDif=  1.00D-05
 RMS Error=  0.2837858005D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=T RFO-DIIS coefs:    0.28793    0.71207
 Iteration  1 RMS(Cart)=  0.13748007 RMS(Int)=  0.00750929
 Iteration  2 RMS(Cart)=  0.01239335 RMS(Int)=  0.00025358
 Iteration  3 RMS(Cart)=  0.00009680 RMS(Int)=  0.00024630
 Iteration  4 RMS(Cart)=  0.00000009 RMS(Int)=  0.00024630
 ITry= 1 IFail=0 DXMaxC= 7.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92467  -0.00225  -0.00109  -0.00422  -0.00530   2.91937
    R2        2.85218  -0.00055  -0.00099   0.00099   0.00019   2.85237
    R3        2.79272  -0.00167  -0.00230   0.00135  -0.00069   2.79203
    R4        2.04887   0.00037  -0.00056   0.00186   0.00130   2.05017
    R5        2.87773   0.00064   0.00268   0.00091   0.00359   2.88132
    R6        2.88167   0.00026  -0.00161  -0.00087  -0.00248   2.87919
    R7        2.05592   0.00000   0.00001  -0.00038  -0.00037   2.05556
    R8        2.04682   0.00199   0.00364   0.00118   0.00482   2.05164
    R9        2.04981  -0.00004  -0.00026   0.00001  -0.00024   2.04957
   R10        2.05516  -0.00009  -0.00012  -0.00047  -0.00059   2.05457
   R11        2.05154   0.00002  -0.00010   0.00039   0.00030   2.05184
   R12        2.04781   0.00014   0.00033  -0.00045  -0.00012   2.04768
   R13        2.05040  -0.00003  -0.00005   0.00006   0.00001   2.05042
   R14        2.29897  -0.00114  -0.00121  -0.00128  -0.00255   2.29642
   R15        2.45224   0.00001   0.00015   0.00055   0.00070   2.45294
   R16        3.90338  -0.00044   0.01859  -0.00517   0.01314   3.91652
   R17        1.90500   0.00035  -0.00003   0.00152   0.00150   1.90649
   R18        1.90682   0.00021   0.00022  -0.00073  -0.00052   1.90631
   R19        3.86140  -0.00177  -0.01125  -0.00449  -0.01574   3.84565
   R20        3.83499  -0.00016  -0.00422  -0.00554  -0.00977   3.82522
   R21        4.32486  -0.00080  -0.00496  -0.00401  -0.00898   4.31589
   R22        2.05578   0.00006  -0.00004   0.00113   0.00109   2.05687
   R23        2.04913   0.00001  -0.00004  -0.00038  -0.00041   2.04871
   R24        2.05554   0.00006   0.00000  -0.00015  -0.00015   2.05539
   R25        2.88505   0.00012  -0.00005   0.00112   0.00106   2.88611
   R26        2.04979   0.00000   0.00000  -0.00022  -0.00022   2.04957
   R27        2.88736  -0.00003  -0.00001  -0.00019  -0.00020   2.88716
   R28        2.91896   0.00010  -0.00055   0.00593   0.00538   2.92433
   R29        2.05538   0.00002  -0.00001  -0.00001  -0.00002   2.05536
   R30        2.04307  -0.00004   0.00010  -0.00137  -0.00127   2.04180
   R31        2.05070  -0.00001  -0.00007   0.00003  -0.00004   2.05066
   R32        2.46883  -0.00007  -0.00164  -0.00021  -0.00185   2.46698
   R33        1.81491   0.00004   0.00015  -0.00020  -0.00005   1.81485
   R34        2.78644  -0.00064  -0.00035  -0.00061  -0.00096   2.78548
   R35        2.87327  -0.00011  -0.00033  -0.00191  -0.00223   2.87104
   R36        2.05736  -0.00008   0.00005  -0.00035  -0.00029   2.05707
   R37        1.90837   0.00014   0.00010   0.00007   0.00017   1.90854
   R38        1.90527  -0.00002   0.00010  -0.00037  -0.00027   1.90500
   R39        2.28101   0.00059   0.00138   0.00114   0.00253   2.28354
   R40        1.81672  -0.00005  -0.00003  -0.00006  -0.00009   1.81663
    A1        1.99083  -0.00090  -0.01416   0.00559  -0.00876   1.98207
    A2        1.97334  -0.00301  -0.01989  -0.00312  -0.02296   1.95038
    A3        1.86390   0.00231   0.01618   0.01030   0.02644   1.89033
    A4        1.86251   0.00232   0.00346   0.00809   0.01232   1.87484
    A5        1.86097  -0.00066   0.00749  -0.01169  -0.00418   1.85679
    A6        1.90843   0.00003   0.00870  -0.01080  -0.00217   1.90625
    A7        1.98916  -0.00373  -0.01507  -0.01316  -0.02832   1.96084
    A8        1.95557   0.00157   0.00686   0.00897   0.01591   1.97148
    A9        1.81012   0.00066   0.00079  -0.00093  -0.00027   1.80985
   A10        1.93753   0.00195   0.00639   0.00711   0.01360   1.95113
   A11        1.89448   0.00038  -0.00034  -0.00196  -0.00240   1.89208
   A12        1.86756  -0.00081   0.00160  -0.00033   0.00126   1.86882
   A13        1.96938  -0.00064  -0.00140  -0.00502  -0.00641   1.96297
   A14        1.90978   0.00022   0.00243   0.00305   0.00548   1.91526
   A15        1.94395   0.00007  -0.00008   0.00175   0.00166   1.94561
   A16        1.87352   0.00038   0.00020  -0.00027  -0.00006   1.87346
   A17        1.88851   0.00003  -0.00101  -0.00037  -0.00138   1.88712
   A18        1.87506  -0.00003  -0.00011   0.00103   0.00090   1.87596
   A19        1.94583   0.00013  -0.00085  -0.00121  -0.00206   1.94376
   A20        1.95260   0.00002   0.00109   0.00158   0.00267   1.95527
   A21        1.90347   0.00008   0.00046  -0.00010   0.00035   1.90382
   A22        1.89126  -0.00010  -0.00075   0.00028  -0.00047   1.89079
   A23        1.88438  -0.00011   0.00028  -0.00099  -0.00071   1.88367
   A24        1.88410  -0.00004  -0.00023   0.00041   0.00018   1.88428
   A25        2.13986  -0.00079  -0.00127   0.00184   0.00081   2.14066
   A26        2.00827   0.00020  -0.00111  -0.00080  -0.00199   2.00627
   A27        2.13497   0.00059   0.00245  -0.00117   0.00121   2.13617
   A28        2.01736  -0.00081  -0.01088   0.00020  -0.01093   2.00643
   A29        1.94395   0.00061  -0.00781  -0.00123  -0.00974   1.93421
   A30        1.90435   0.00062   0.00984   0.00577   0.01543   1.91978
   A31        2.00470  -0.00194  -0.00955   0.00445  -0.00508   1.99962
   A32        1.84360  -0.00042   0.00170   0.00053   0.00260   1.84620
   A33        1.92651   0.00037  -0.01532  -0.02431  -0.03964   1.88687
   A34        1.83012   0.00090   0.02386   0.01623   0.03969   1.86980
   A35        1.38645   0.00127   0.00251   0.00663   0.00976   1.39621
   A36        1.57574  -0.00069   0.00409   0.00701   0.01110   1.58684
   A37        2.82013  -0.00078  -0.08088  -0.04474  -0.12552   2.69461
   A38        1.69374  -0.00146  -0.01408  -0.00759  -0.01937   1.67437
   A39        1.65109   0.00071   0.00937   0.00737   0.01777   1.66886
   A40        1.89343  -0.00007  -0.00001  -0.00047  -0.00048   1.89296
   A41        1.97397  -0.00007  -0.00024   0.00209   0.00185   1.97582
   A42        1.87007   0.00002   0.00014  -0.00004   0.00011   1.87018
   A43        1.94100   0.00016   0.00001  -0.00183  -0.00182   1.93918
   A44        1.87630  -0.00005   0.00001   0.00047   0.00048   1.87678
   A45        1.90530   0.00001   0.00010  -0.00023  -0.00012   1.90518
   A46        1.88852  -0.00004   0.00014  -0.00070  -0.00056   1.88796
   A47        1.90137   0.00000   0.00003   0.00116   0.00117   1.90254
   A48        1.88382   0.00009   0.00069  -0.00023   0.00043   1.88425
   A49        1.90309   0.00005   0.00043  -0.00378  -0.00333   1.89976
   A50        1.94685  -0.00018  -0.00062  -0.00523  -0.00584   1.94101
   A51        1.93897   0.00007  -0.00064   0.00873   0.00808   1.94705
   A52        1.92326   0.00002   0.00019  -0.00060  -0.00040   1.92286
   A53        1.96682   0.00004  -0.00004   0.00199   0.00196   1.96878
   A54        1.91328  -0.00005  -0.00007  -0.00275  -0.00282   1.91047
   A55        1.89215  -0.00002  -0.00009   0.00027   0.00018   1.89233
   A56        1.88015   0.00000  -0.00004  -0.00012  -0.00016   1.87999
   A57        1.88579   0.00001   0.00003   0.00119   0.00121   1.88700
   A58        1.91596   0.00013   0.00099  -0.00063   0.00036   1.91632
   A59        2.00649  -0.00028   0.00174  -0.00690  -0.00516   2.00133
   A60        2.01060   0.00103   0.00138  -0.00466  -0.00330   2.00730
   A61        1.89357  -0.00011  -0.00021   0.00159   0.00140   1.89497
   A62        1.85636  -0.00054  -0.00302   0.00331   0.00027   1.85663
   A63        1.85653   0.00013  -0.00061   0.00586   0.00525   1.86178
   A64        1.82618  -0.00027   0.00049   0.00244   0.00293   1.82911
   A65        1.99354  -0.00047  -0.00650  -0.00254  -0.00931   1.98422
   A66        1.84002  -0.00004   0.00532  -0.00568  -0.00012   1.83990
   A67        1.92785   0.00049  -0.00089   0.00850   0.00795   1.93580
   A68        1.93212   0.00034   0.00105  -0.00154  -0.00080   1.93132
   A69        1.91052  -0.00030   0.00219   0.00207   0.00388   1.91440
   A70        1.85389   0.00004  -0.00074  -0.00096  -0.00126   1.85263
   A71        2.01275   0.00029   0.00164  -0.00455  -0.00292   2.00983
   A72        2.13699   0.00038   0.00024  -0.00281  -0.00259   2.13440
   A73        2.13308  -0.00067  -0.00187   0.00708   0.00519   2.13828
   A74        1.93024   0.00017   0.00033  -0.00027   0.00006   1.93030
   A75        2.96219   0.00058   0.00660   0.01364   0.02086   2.98305
   A76        3.24777  -0.00075  -0.00336   0.03504   0.03145   3.27921
    D1       -0.90363  -0.00065  -0.02084  -0.02637  -0.04720  -0.95083
    D2        1.31494   0.00025  -0.01888  -0.01990  -0.03886   1.27608
    D3       -2.96008   0.00038  -0.01337  -0.01670  -0.03012  -2.99020
    D4        1.22872  -0.00063  -0.04188  -0.01357  -0.05530   1.17342
    D5       -2.83589   0.00027  -0.03992  -0.00710  -0.04696  -2.88285
    D6       -0.82773   0.00040  -0.03441  -0.00390  -0.03822  -0.86595
    D7       -2.95479  -0.00085  -0.03247  -0.02193  -0.05442  -3.00921
    D8       -0.73622   0.00005  -0.03052  -0.01546  -0.04608  -0.78230
    D9        1.27195   0.00018  -0.02500  -0.01226  -0.03735   1.23460
   D10        2.03733  -0.00239  -0.07794   0.07803  -0.00007   2.03727
   D11       -1.11900  -0.00183  -0.06649   0.06822   0.00171  -1.11728
   D12       -0.15476   0.00035  -0.04569   0.07203   0.02621  -0.12854
   D13        2.97210   0.00091  -0.03425   0.06222   0.02799   3.00009
   D14       -2.19301  -0.00049  -0.06124   0.08622   0.02478  -2.16823
   D15        0.93384   0.00007  -0.04979   0.07641   0.02656   0.96040
   D16        0.16779   0.00067   0.06859  -0.18259  -0.11400   0.05379
   D17        2.19627   0.00089   0.07205  -0.17915  -0.10717   2.08910
   D18       -2.03852   0.00124   0.10331  -0.15171  -0.04838  -2.08690
   D19        2.37041  -0.00081   0.04007  -0.17150  -0.13167   2.23875
   D20       -1.88429  -0.00059   0.04353  -0.16806  -0.12484  -2.00913
   D21        0.16410  -0.00024   0.07479  -0.14062  -0.06605   0.09806
   D22       -1.90628  -0.00034   0.05517  -0.18625  -0.13114  -2.03742
   D23        0.12220  -0.00013   0.05863  -0.18281  -0.12432  -0.00212
   D24        2.17059   0.00023   0.08989  -0.15536  -0.06552   2.10507
   D25       -0.98328   0.00094   0.01773   0.02039   0.03806  -0.94521
   D26       -3.06787   0.00072   0.01671   0.02187   0.03854  -3.02933
   D27        1.14480   0.00057   0.01534   0.01757   0.03286   1.17767
   D28        3.07202   0.00021   0.01538   0.01288   0.02828   3.10030
   D29        0.98743  -0.00001   0.01437   0.01436   0.02876   1.01619
   D30       -1.08308  -0.00016   0.01300   0.01006   0.02308  -1.06000
   D31        1.02404  -0.00015   0.00992   0.01037   0.02032   1.04435
   D32       -1.06055  -0.00038   0.00891   0.01185   0.02079  -1.03976
   D33       -3.13107  -0.00053   0.00754   0.00755   0.01512  -3.11595
   D34        0.88506   0.00112   0.00594   0.00127   0.00717   0.89223
   D35       -1.23594   0.00114   0.00675   0.00066   0.00737  -1.22857
   D36        2.96423   0.00112   0.00606  -0.00077   0.00525   2.96948
   D37        3.13110  -0.00103  -0.00357  -0.00334  -0.00687   3.12423
   D38        1.01010  -0.00102  -0.00276  -0.00395  -0.00667   1.00343
   D39       -1.07292  -0.00104  -0.00345  -0.00538  -0.00879  -1.08171
   D40       -1.08774   0.00002   0.00058  -0.00196  -0.00138  -1.08913
   D41        3.07444   0.00003   0.00138  -0.00257  -0.00119   3.07325
   D42        0.99143   0.00001   0.00070  -0.00400  -0.00330   0.98812
   D43        0.06812  -0.00053  -0.00678   0.03193   0.02526   0.09338
   D44       -3.05768  -0.00113  -0.01905   0.04244   0.02338  -3.03430
   D45       -3.14082  -0.00024  -0.01046   0.01407   0.00356  -3.13726
   D46       -0.01392   0.00030   0.00096   0.00432   0.00533  -0.00859
   D47        0.02761   0.00022   0.03977  -0.08890  -0.04939  -0.02178
   D48        3.06303   0.00097   0.04313  -0.12394  -0.08084   2.98220
   D49       -1.37732   0.00051   0.02525  -0.11565  -0.08985  -1.46717
   D50       -0.11374   0.00017  -0.06372   0.12798   0.06402  -0.04972
   D51        2.70847  -0.00053  -0.14433   0.08238  -0.06238   2.64609
   D52       -2.32898   0.00059  -0.03334   0.14691   0.11317  -2.21581
   D53        0.49322  -0.00011  -0.11395   0.10132  -0.01322   0.48000
   D54        1.97633   0.00045  -0.04048   0.14879   0.10851   2.08484
   D55       -1.48465  -0.00025  -0.12109   0.10319  -0.01788  -1.50253
   D56       -1.23509  -0.00008  -0.05376   0.21439   0.16081  -1.07427
   D57        2.91189  -0.00025  -0.05319   0.24004   0.18665   3.09854
   D58        0.86460  -0.00025  -0.05337   0.22674   0.17419   1.03879
   D59        2.81956   0.00069  -0.02647   0.22866   0.20210   3.02166
   D60        0.68335   0.00052  -0.02590   0.25431   0.22793   0.91129
   D61       -1.36394   0.00052  -0.02608   0.24102   0.21548  -1.14846
   D62        0.80294   0.00048  -0.03243   0.23020   0.19767   1.00061
   D63       -1.33327   0.00031  -0.03185   0.25585   0.22350  -1.10976
   D64        2.90263   0.00031  -0.03204   0.24255   0.21105   3.11367
   D65       -1.16119  -0.00006   0.01062   0.09620   0.10691  -1.05428
   D66        2.99702  -0.00017   0.00954   0.10363   0.11355   3.11057
   D67        1.00135  -0.00043   0.00798   0.10377   0.11132   1.11267
   D68        2.29067   0.00075   0.09086   0.13872   0.22942   2.52009
   D69        0.16570   0.00063   0.08978   0.14615   0.23606   0.40175
   D70       -1.82997   0.00038   0.08822   0.14629   0.23383  -1.59615
   D71       -0.95074   0.00000  -0.00039   0.01045   0.01006  -0.94067
   D72       -3.01644   0.00000  -0.00075   0.01158   0.01084  -3.00560
   D73        1.11885  -0.00001   0.00018   0.00665   0.00682   1.12567
   D74       -3.08639   0.00003  -0.00020   0.01091   0.01071  -3.07568
   D75        1.13110   0.00002  -0.00056   0.01203   0.01148   1.14258
   D76       -1.01680   0.00001   0.00036   0.00711   0.00746  -1.00934
   D77        1.12939  -0.00001  -0.00029   0.01159   0.01130   1.14068
   D78       -0.93632  -0.00001  -0.00065   0.01271   0.01207  -0.92425
   D79       -3.08422  -0.00002   0.00027   0.00778   0.00805  -3.07616
   D80       -3.09012   0.00006  -0.00050  -0.00288  -0.00338  -3.09350
   D81        1.07710   0.00005  -0.00051  -0.00417  -0.00467   1.07243
   D82       -1.02375   0.00004  -0.00047  -0.00507  -0.00554  -1.02929
   D83       -1.03249   0.00004  -0.00007  -0.00522  -0.00529  -1.03778
   D84        3.13472   0.00003  -0.00008  -0.00650  -0.00657   3.12815
   D85        1.03387   0.00003  -0.00004  -0.00741  -0.00744   1.02643
   D86        1.12011  -0.00010  -0.00098  -0.00859  -0.00959   1.11052
   D87       -0.99586  -0.00011  -0.00099  -0.00988  -0.01087  -1.00674
   D88       -3.09671  -0.00011  -0.00095  -0.01078  -0.01174  -3.10845
   D89        1.43663  -0.00004  -0.00144  -0.00858  -0.01002   1.42661
   D90       -0.73152   0.00007   0.00007  -0.00304  -0.00299  -0.73450
   D91       -2.77106  -0.00015  -0.00125  -0.00438  -0.00563  -2.77670
   D92       -0.63576   0.00005  -0.00168  -0.00452  -0.00620  -0.64196
   D93       -2.80391   0.00017  -0.00017   0.00102   0.00083  -2.80307
   D94        1.43973  -0.00005  -0.00149  -0.00032  -0.00181   1.43792
   D95       -2.76306   0.00006  -0.00135  -0.00217  -0.00351  -2.76657
   D96        1.35197   0.00017   0.00016   0.00337   0.00353   1.35550
   D97       -0.68757  -0.00004  -0.00116   0.00203   0.00088  -0.68670
   D98       -3.10184   0.00011  -0.00032   0.02780   0.02746  -3.07437
   D99        0.01141  -0.00001   0.00012   0.01710   0.01723   0.02864
   D100      -2.85423  -0.00010  -0.00797   0.02708   0.01908  -2.83515
   D101      -0.78073  -0.00022  -0.00478   0.01692   0.01210  -0.76863
   D102       1.25714  -0.00016  -0.00374   0.01610   0.01242   1.26956
   D103      -0.60685   0.00060  -0.00734   0.01844   0.01108  -0.59578
   D104       1.46665   0.00048  -0.00415   0.00829   0.00409   1.47074
   D105      -2.77866   0.00054  -0.00311   0.00746   0.00441  -2.77425
   D106       1.33291   0.00012  -0.00834   0.02512   0.01676   1.34967
   D107      -2.87678   0.00000  -0.00515   0.01497   0.00978  -2.86700
   D108      -0.83890   0.00006  -0.00411   0.01414   0.01010  -0.82880
   D109      -0.51299  -0.00013   0.00057  -0.18212  -0.18155  -0.69454
   D110       2.65688  -0.00003   0.00010  -0.17127  -0.17116   2.48572
   D111      -2.75797  -0.00007  -0.00027  -0.17217  -0.17244  -2.93041
   D112       0.41190   0.00003  -0.00074  -0.16132  -0.16205   0.24986
   D113       1.56435   0.00012   0.00142  -0.18109  -0.17968   1.38468
   D114      -1.54896   0.00022   0.00095  -0.17023  -0.16928  -1.71824
         Item               Value     Threshold  Converged?
 Maximum Force            0.003730     0.000450     NO 
 RMS     Force            0.000698     0.000300     NO 
 Maximum Displacement     0.774002     0.001800     NO 
 RMS     Displacement     0.143090     0.001200     NO 
 Predicted change in Energy=-6.941346D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 14:22:31 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.661008    0.467416    0.635142
      2          6           0        4.029860    0.209364   -0.032884
      3          6           0        3.889836   -0.337103   -1.449417
      4          1           0        3.266554   -1.225033   -1.491901
      5          1           0        4.866336   -0.608816   -1.835348
      6          1           0        3.467546    0.405062   -2.122420
      7          6           0        4.953407    1.420098    0.017560
      8          1           0        5.034478    1.814116    1.026078
      9          1           0        4.614512    2.217180   -0.633572
     10          1           0        5.945657    1.123039   -0.305698
     11          6           0        1.753957    1.362504   -0.173800
     12          8           0        0.690838    0.983623   -0.624323
     13          7           0        1.929459   -0.791034    0.888281
     14          1           0        2.485847   -1.589181    0.621419
     15          1           0        1.755328   -0.896036    1.876348
     16         29           0        0.131683   -0.929205   -0.055257
     17          1           0       -4.440478   -0.276074    0.176088
     18          1           0       -3.983548   -1.127557   -2.099035
     19          1           0       -3.794307    0.519927   -2.694879
     20          6           0       -4.283458   -0.097236   -1.944643
     21          6           0       -3.986576    0.411252   -0.535444
     22          1           0       -4.212463    2.482995   -1.101237
     23          6           0       -4.618106    1.792045   -0.365693
     24          1           0       -4.457370    2.207901    0.618506
     25          8           0       -2.825950    1.242228    1.959200
     26          6           0       -2.463887    0.444861   -0.261550
     27          1           0       -5.351766   -0.044697   -2.124305
     28          7           0       -1.706010   -0.667380   -0.862595
     29          6           0       -2.076104    0.483255    1.206914
     30          8           0       -1.118311   -0.111680    1.641545
     31          1           0       -2.478664    1.257452    2.854460
     32          1           0       -5.688192    1.723148   -0.532270
     33         17           0        0.125068   -3.207234   -0.218346
     34          1           0        4.479111   -0.561198    0.589706
     35          1           0        2.832351    0.976707    1.577626
     36          8           0        2.187486    2.574605   -0.340439
     37          1           0        1.562369    3.089112   -0.858751
     38          1           0       -2.056351    1.363028   -0.680874
     39          1           0       -2.188140   -1.543715   -0.722592
     40          1           0       -1.645449   -0.536988   -1.860374
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.544863   0.000000
     3  C    2.550030   1.524730   0.000000
     4  H    2.784848   2.183773   1.085681   0.000000
     5  H    3.482106   2.148950   1.084584   1.748422   0.000000
     6  H    2.873767   2.172707   1.087231   1.759307   1.751277
     7  C    2.558144   1.523601   2.524076   3.481474   2.749061
     8  H    2.756772   2.169305   3.473618   4.324604   3.753215
     9  H    2.913329   2.175768   2.777611   3.795069   3.081222
    10  H    3.479071   2.139978   2.768846   3.754745   2.550311
    11  C    1.509408   2.555254   3.012946   3.274246   4.041503
    12  O    2.394638   3.478267   3.557905   3.502166   4.630035
    13  N    1.477477   2.502203   3.084471   2.764316   4.009564
    14  H    2.064089   2.459035   2.797721   2.282154   3.558588
    15  H    2.054228   3.168686   3.991146   3.706366   4.851552
    16  Cu   2.970638   4.061111   4.051911   3.461052   5.068364
    17  H    7.155041   8.486810   8.487645   7.942358   9.527506
    18  H    7.360012   8.382782   7.939584   7.276132   8.868994
    19  H    7.263807   8.270445   7.831458   7.372097   8.776081
    20  C    7.429652   8.535811   8.191795   7.647194   9.164736
    21  C    6.750096   8.034710   7.964499   7.496675   9.005794
    22  H    7.370358   8.616650   8.586118   8.356900   9.618877
    23  C    7.466044   8.797895   8.837014   8.516982   9.893364
    24  H    7.328088   8.743656   8.968233   8.711938  10.044241
    25  O    5.697383   7.213690   7.695111   7.424020   8.774748
    26  C    5.202799   6.502038   6.510937   6.094282   7.570948
    27  H    8.490073   9.615273   9.270824   8.721730  10.237740
    28  N    4.754138   5.861511   5.636217   5.043154   6.644201
    29  C    4.771520   6.236578   6.581908   6.224616   7.658031
    30  O    3.953663   5.423140   5.889516   5.503188   6.939159
    31  H    5.653827   7.196952   7.850079   7.619784   8.912142
    32  H    8.523430   9.847916   9.839939   9.476293  10.887337
    33  Cl   4.545601   5.191815   4.891489   3.926831   5.643235
    34  H    2.089404   1.087755   2.134358   2.498812   2.456236
    35  H    1.084902   2.148624   3.465164   3.802393   4.277776
    36  O    2.369858   3.013851   3.550475   4.114305   4.420990
    37  H    3.211233   3.881175   4.183891   4.681557   5.054168
    38  H    4.978704   6.228386   6.232033   5.974039   7.290032
    39  H    5.422391   6.497115   6.239069   5.517888   7.202631
    40  H    5.077598   6.008818   5.554118   4.973626   6.512229
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.795996   0.000000
     8  H    3.788634   1.085786   0.000000
     9  H    2.610741   1.083587   1.758770   0.000000
    10  H    3.155472   1.085034   1.755408   1.754022   0.000000
    11  C    2.765900   3.205685   3.522142   3.020701   4.200606
    12  O    3.207669   4.332669   4.720249   4.113024   5.266316
    13  N    3.586178   3.845974   4.055482   4.309860   4.606420
    14  H    3.531202   3.938180   4.271030   4.538127   4.492880
    15  H    4.540341   4.364319   4.338284   4.915968   5.137786
    16  Cu   4.145047   5.364098   5.721232   5.507263   6.170634
    17  H    8.263409   9.547105   9.739927   9.426808  10.491017
    18  H    7.607119   9.530985   9.987220   9.341385  10.337811
    19  H    7.285288   9.202724   9.667880   8.822578  10.046832
    20  C    7.769296   9.564110   9.965058   9.287049  10.431203
    21  C    7.621185   9.013704   9.262062   8.789181   9.960355
    22  H    8.021418   9.294870   9.512034   8.843350  10.279579
    23  C    8.389731   9.586401   9.752431   9.246282  10.585096
    24  H    8.577132   9.462795   9.508752   9.157883  10.500192
    25  O    7.547752   8.019974   7.936252   7.939362   9.060080
    26  C    6.216617   7.486337   7.730351   7.306384   8.436961
    27  H    8.830773  10.626843  11.011547  10.327877  11.502291
    28  N    5.431664   7.034208   7.426917   6.951413   7.878055
    29  C    6.467042   7.190706   7.236316   7.152497   8.188159
    30  O    5.955211   6.469113   6.476442   6.592799   7.430742
    31  H    7.800853   7.956766   7.752429   7.962448   8.998547
    32  H    9.385812  10.660102  10.835699  10.315039  11.651519
    33  Cl   5.276963   6.691839   7.131960   7.053495   7.255216
    34  H    3.051647   2.116091   2.478097   3.038770   2.406067
    35  H    3.797446   2.670072   2.419675   3.099076   3.641565
    36  O    3.085600   3.018504   3.248242   2.470654   4.028908
    37  H    3.525718   3.879777   4.151354   3.182224   4.835755
    38  H    5.788712   7.044698   7.307327   6.725490   8.014392
    39  H    6.143617   7.767477   8.154697   7.773566   8.569949
    40  H    5.205655   7.134544   7.647269   6.948208   7.924494
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215213   0.000000
    13  N    2.407601   2.640371   0.000000
    14  H    3.143323   3.375389   1.008872   0.000000
    15  H    3.050264   3.304483   1.008773   1.609023   0.000000
    16  Cu   2.810294   2.072535   2.035033   2.536838   2.523573
    17  H    6.417038   5.343959   6.430281   7.063749   6.454708
    18  H    6.544149   5.336828   6.633322   7.033280   6.985125
    19  H    6.152154   4.961728   6.878892   7.408543   7.327996
    20  C    6.458877   5.258813   6.863465   7.391485   7.190618
    21  C    5.830041   4.713142   6.202576   6.872577   6.363584
    22  H    6.141156   5.149555   7.238830   8.026052   7.476523
    23  C    6.389406   5.376367   7.149501   7.929264   7.271395
    24  H    6.318467   5.435763   7.061018   7.913665   7.057918
    25  O    5.053682   4.371414   5.281566   6.166175   5.056396
    26  C    4.317404   3.220894   4.706490   5.423729   4.916339
    27  H    7.501731   6.310344   7.915108   8.447047   8.200048
    28  N    4.070165   2.920183   4.037016   4.541330   4.419837
    29  C    4.165190   3.355556   4.215433   5.044719   4.126797
    30  O    3.703865   3.099494   3.212138   4.026614   2.988000
    31  H    5.205427   4.714090   5.243444   6.142976   4.849835
    32  H    7.459500   6.422413   8.146636   8.894798   8.250306
    33  Cl   4.851574   4.248317   3.212239   2.982713   3.519535
    34  H    3.421993   4.267476   2.577343   2.242958   3.030934
    35  H    2.092670   3.071597   2.101265   2.760105   2.180912
    36  O    1.298040   2.202674   3.592194   4.283842   4.140804
    37  H    1.867362   2.290766   4.271113   4.993009   4.837294
    38  H    3.843900   2.773841   4.794675   5.571630   5.115824
    39  H    4.928225   3.832180   4.485094   4.863598   4.767066
    40  H    4.243649   3.049314   4.516593   4.932952   5.065303
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.624365   0.000000
    18  H    4.599075   2.471840   0.000000
    19  H    4.947826   3.048542   1.762115   0.000000
    20  C    4.873953   2.134042   1.084133   1.087665   0.000000
    21  C    4.357460   1.088449   2.193800   2.170700   1.527266
    22  H    5.622169   3.048937   3.752878   2.562847   2.715505
    23  C    5.482889   2.145273   3.454160   2.778856   2.484846
    24  H    5.599535   2.523124   4.328374   3.777226   3.451614
    25  O    4.185779   2.844544   4.839957   4.808314   4.377040
    26  C    2.944079   2.148996   2.856260   2.774301   2.537225
    27  H    5.927185   2.485113   1.745063   1.752151   1.084583
    28  N    2.024219   2.951152   2.632057   3.021249   2.852915
    29  C    2.909027   2.688764   4.142747   4.263515   3.891232
    30  O    2.260524   3.634747   4.820117   5.134634   4.783211
    31  H    4.479043   3.657061   5.700004   5.750654   5.303192
    32  H    6.413537   2.460782   3.672476   3.116314   2.698494
    33  Cl   2.283869   5.439806   4.974210   5.948651   5.664564
    34  H    4.410390   8.933726   8.897566   8.966983   9.133499
    35  H    3.686790   7.511845   8.025100   7.897819   8.012145
    36  O    4.072388   7.233470   7.408126   6.748847   7.182292
    37  H    4.340431   6.959134   7.076425   6.218203   6.745789
    38  H    3.230049   3.017466   3.453734   2.790614   2.947794
    39  H    2.490891   2.736341   2.300276   3.275409   2.824192
    40  H    2.563295   3.468060   2.423311   2.535953   2.675737
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159460   0.000000
    23  C    1.527821   1.087651   0.000000
    24  H    2.186595   1.758743   1.080472   0.000000
    25  O    2.874164   3.581648   2.986511   2.321964   0.000000
    26  C    1.547490   2.813642   2.542913   2.802995   2.387177
    27  H    2.143854   2.955318   2.646619   3.660212   4.971009
    28  N    2.543905   4.032880   3.843955   4.246279   3.586557
    29  C    2.586677   3.727003   3.263097   2.998509   1.305467
    30  O    3.638637   4.881493   4.461137   4.192419   2.202272
    31  H    3.805430   4.489494   3.902869   3.133388   0.960379
    32  H    2.148622   1.754670   1.085163   1.753339   3.825067
    33  Cl   5.486311   7.209187   6.892910   7.143021   5.766101
    34  H    8.595317   9.363218   9.445100   9.355717   7.647991
    35  H    7.161184   7.686001   7.742776   7.454916   5.677364
    36  O    6.545011   6.445661   6.850484   6.723701   5.674338
    37  H    6.169785   5.811614   6.334332   6.260677   5.532555
    38  H    2.157034   2.465735   2.616484   2.857813   2.752611
    39  H    2.662947   4.522792   4.142391   4.585038   3.919220
    40  H    2.852274   4.035609   4.061423   4.646091   4.375881
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471219   0.000000
    28  N    1.474013   3.907835   0.000000
    29  C    1.519288   4.701671   2.396622   0.000000
    30  O    2.396265   5.666414   2.631523   1.208395   0.000000
    31  H    3.220254   5.893929   4.256579   1.864361   2.279527
    32  H    3.479000   2.402713   4.656341   4.196341   5.382925
    33  Cl   4.476869   6.605303   3.196680   4.527276   3.819377
    34  H    7.066967  10.211698   6.354226   6.666533   5.713105
    35  H    5.631658   9.040316   5.408736   4.947105   4.098341
    36  O    5.116377   8.178217   5.093372   4.994622   4.698158
    37  H    4.853808   7.695949   4.979313   4.929092   4.866477
    38  H    1.088554   3.863281   2.068410   2.082819   2.906599
    39  H    2.059862   3.770992   1.009956   2.800741   2.963849
    40  H    2.046975   3.748172   1.008083   3.261075   3.566819
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.689124   0.000000
    33  Cl   6.012900   7.628971   0.000000
    34  H    7.539710  10.480988   5.158697   0.000000
    35  H    5.469552   8.809568   5.297193   2.460276   0.000000
    36  O    5.806482   7.923893   6.139881   3.993742   2.578392
    37  H    5.785573   7.385328   6.489987   4.891848   3.465696
    38  H    3.562033   3.652675   5.085255   6.930316   5.399025
    39  H    4.552607   4.791552   2.893526   6.865836   6.070326
    40  H    5.113112   4.818281   3.600167   6.596493   5.844811
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961320   0.000000
    38  H    4.426508   4.013245   0.000000
    39  H    6.021022   5.962209   2.910028   0.000000
    40  H    5.165618   4.943880   2.273789   1.613245   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.40D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.675686   -0.587297    0.614102
      2          6           0       -4.038975   -0.268823   -0.039061
      3          6           0       -3.887377    0.421142   -1.390270
      4          1           0       -3.269172    1.311870   -1.334313
      5          1           0       -4.861406    0.726171   -1.757078
      6          1           0       -3.453434   -0.245723   -2.131253
      7          6           0       -4.955515   -1.482974   -0.123628
      8          1           0       -5.044797   -1.979037    0.838080
      9          1           0       -4.604852   -2.207135   -0.849430
     10          1           0       -5.946110   -1.159259   -0.425668
     11          6           0       -1.754639   -1.389841   -0.272411
     12          8           0       -0.689180   -0.961265   -0.669733
     13          7           0       -1.954630    0.642122    1.003391
     14          1           0       -2.513083    1.460663    0.813807
     15          1           0       -1.791591    0.645819    1.998896
     16         29           0       -0.147878    0.885687    0.099134
     17          1           0        4.425528    0.235332    0.313021
     18          1           0        3.987399    1.313985   -1.867471
     19          1           0        3.814629   -0.264412   -2.631579
     20          6           0        4.292014    0.274777   -1.816476
     21          6           0        3.983413   -0.377449   -0.470405
     22          1           0        4.228040   -2.378844   -1.243610
     23          6           0        4.621624   -1.765171   -0.436465
     24          1           0        4.453074   -2.280857    0.497922
     25          8           0        2.801663   -1.466454    1.912525
     26          6           0        2.458154   -0.446744   -0.218391
     27          1           0        5.362463    0.246392   -1.988678
     28          7           0        1.699817    0.717576   -0.710325
     29          6           0        2.055132   -0.637929    1.233937
     30          8           0        1.089151   -0.095699    1.716728
     31          1           0        2.445044   -1.575433    2.797554
     32          1           0        5.692963   -1.674101   -0.583151
     33         17           0       -0.153598    3.168413    0.171158
     34          1           0       -4.499521    0.431337    0.654397
     35          1           0       -2.853824   -1.191684    1.497276
     36          8           0       -2.178897   -2.580549   -0.567580
     37          1           0       -1.545180   -3.035853   -1.129040
     38          1           0        2.060741   -1.318959   -0.734387
     39          1           0        2.175026    1.577287   -0.475622
     40          1           0        1.650600    0.690196   -1.716834
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5044777      0.1998815      0.1702176
 Leave Link  202 at Wed Aug  4 14:22:31 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2166.5298208172 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2744
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     190
 GePol: Fraction of low-weight points (<1% of avg)   =       6.92%
 GePol: Cavity surface area                          =    370.160 Ang**2
 GePol: Cavity volume                                =    400.488 Ang**3
 Leave Link  301 at Wed Aug  4 14:22:31 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.01D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   600   600   600   600   600 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 14:22:32 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 14:22:32 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26755.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997804   -0.065221    0.008309   -0.007980 Ang=  -7.60 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75684353196    
 Leave Link  401 at Wed Aug  4 14:22:38 2021, MaxMem=  4294967296 cpu:        87.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22588608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2732.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.28D-15 for   2068   1208.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2744.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.75D-11 for   2661   2626.
 E= -2905.00277253718    
 DIIS: error= 7.44D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.00277253718     IErMin= 1 ErrMin= 7.44D-03
 ErrMax= 7.44D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-01 BMatP= 2.64D-01
 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.44D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.468 Goal=   None    Shift=    0.000
 Gap=     0.467 Goal=   None    Shift=    0.000
 GapD=    0.467 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.83D-03 MaxDP=1.15D+00              OVMax= 6.44D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.67D-03    CP:  9.64D-01
 E= -2905.10128710254     Delta-E=       -0.098514565360 Rises=F Damp=F
 DIIS: error= 1.71D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10128710254     IErMin= 2 ErrMin= 1.71D-03
 ErrMax= 1.71D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 2.64D-01
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02
 Coeff-Com: -0.118D+00 0.112D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.116D+00 0.112D+01
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.305 Goal=   None    Shift=    0.000
 RMSDP=5.57D-04 MaxDP=6.08D-02 DE=-9.85D-02 OVMax= 1.85D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.40D-04    CP:  9.66D-01  1.02D+00
 E= -2905.10523979293     Delta-E=       -0.003952690391 Rises=F Damp=F
 DIIS: error= 3.93D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10523979293     IErMin= 3 ErrMin= 3.93D-04
 ErrMax= 3.93D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-03 BMatP= 7.51D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03
 Coeff-Com: -0.449D-01 0.294D+00 0.751D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.447D-01 0.293D+00 0.752D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.16D-04 MaxDP=6.41D-02 DE=-3.95D-03 OVMax= 4.68D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.57D-04    CP:  9.67D-01  1.04D+00  8.65D-01
 E= -2905.10551663238     Delta-E=       -0.000276839447 Rises=F Damp=F
 DIIS: error= 3.21D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10551663238     IErMin= 4 ErrMin= 3.21D-04
 ErrMax= 3.21D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-04 BMatP= 1.21D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.21D-03
 Coeff-Com:  0.440D-03-0.549D-01 0.336D+00 0.718D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.439D-03-0.547D-01 0.335D+00 0.719D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.52D-05 MaxDP=2.37D-02 DE=-2.77D-04 OVMax= 2.87D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.89D-05    CP:  9.68D-01  1.03D+00  9.59D-01  8.55D-01
 E= -2905.10561582584     Delta-E=       -0.000099193454 Rises=F Damp=F
 DIIS: error= 3.01D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10561582584     IErMin= 5 ErrMin= 3.01D-04
 ErrMax= 3.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-05 BMatP= 3.78D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.01D-03
 Coeff-Com:  0.343D-02-0.491D-01 0.105D+00 0.352D+00 0.589D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.342D-02-0.489D-01 0.104D+00 0.350D+00 0.591D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.48D-05 MaxDP=5.67D-03 DE=-9.92D-05 OVMax= 1.66D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.81D-05    CP:  9.67D-01  1.03D+00  9.62D-01  9.01D-01  1.03D+00
 E= -2905.10563741792     Delta-E=       -0.000021592086 Rises=F Damp=F
 DIIS: error= 2.60D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10563741792     IErMin= 6 ErrMin= 2.60D-04
 ErrMax= 2.60D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 6.05D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03
 Coeff-Com:  0.157D-02-0.104D-01-0.410D-01-0.190D-01 0.287D+00 0.782D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.157D-02-0.103D-01-0.409D-01-0.190D-01 0.286D+00 0.783D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.47D-05 MaxDP=2.25D-03 DE=-2.16D-05 OVMax= 2.17D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.87D-06    CP:  9.67D-01  1.03D+00  9.62D-01  9.33D-01  1.20D+00
                    CP:  1.30D+00
 E= -2905.10565649765     Delta-E=       -0.000019079730 Rises=F Damp=F
 DIIS: error= 2.41D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10565649765     IErMin= 7 ErrMin= 2.41D-04
 ErrMax= 2.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 2.02D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
 Coeff-Com: -0.480D-03 0.128D-01-0.532D-01-0.128D+00-0.805D-01 0.315D+00
 Coeff-Com:  0.935D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.479D-03 0.127D-01-0.531D-01-0.128D+00-0.803D-01 0.314D+00
 Coeff:      0.935D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=2.07D-03 DE=-1.91D-05 OVMax= 2.64D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.09D-06    CP:  9.67D-01  1.03D+00  9.56D-01  9.66D-01  1.32D+00
                    CP:  1.59D+00  1.35D+00
 E= -2905.10567503876     Delta-E=       -0.000018541105 Rises=F Damp=F
 DIIS: error= 2.04D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10567503876     IErMin= 8 ErrMin= 2.04D-04
 ErrMax= 2.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-06 BMatP= 1.09D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
 Coeff-Com: -0.124D-02 0.113D-01 0.146D-01-0.215D-01-0.229D+00-0.462D+00
 Coeff-Com:  0.263D+00 0.142D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.124D-02 0.113D-01 0.145D-01-0.215D-01-0.228D+00-0.461D+00
 Coeff:      0.262D+00 0.142D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.74D-05 MaxDP=2.65D-03 DE=-1.85D-05 OVMax= 4.33D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.48D-06    CP:  9.67D-01  1.03D+00  9.48D-01  9.91D-01  1.43D+00
                    CP:  1.95D+00  2.05D+00  2.33D+00
 E= -2905.10569957566     Delta-E=       -0.000024536904 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10569957566     IErMin= 9 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-06 BMatP= 7.42D-06
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com: -0.157D-03-0.762D-02 0.606D-01 0.120D+00-0.484D-01-0.531D+00
 Coeff-Com: -0.866D+00 0.751D+00 0.152D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.157D-03-0.761D-02 0.605D-01 0.120D+00-0.483D-01-0.530D+00
 Coeff:     -0.865D+00 0.750D+00 0.152D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.26D-05 MaxDP=3.00D-03 DE=-2.45D-05 OVMax= 6.61D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.23D-05    CP:  9.67D-01  1.03D+00  9.41D-01  1.02D+00  1.49D+00
                    CP:  2.22D+00  3.00D+00  3.00D+00  2.08D+00
 E= -2905.10572387380     Delta-E=       -0.000024298135 Rises=F Damp=F
 DIIS: error= 7.07D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10572387380     IErMin=10 ErrMin= 7.07D-05
 ErrMax= 7.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 4.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.918D-03-0.142D-01 0.254D-01 0.910D-01 0.137D+00 0.320D-01
 Coeff-Com: -0.704D+00-0.617D+00 0.894D+00 0.115D+01
 Coeff:      0.918D-03-0.142D-01 0.254D-01 0.910D-01 0.137D+00 0.320D-01
 Coeff:     -0.704D+00-0.617D+00 0.894D+00 0.115D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.93D-05 MaxDP=2.34D-03 DE=-2.43D-05 OVMax= 5.69D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.05D-06    CP:  9.67D-01  1.03D+00  9.35D-01  1.04D+00  1.49D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
 E= -2905.10573259439     Delta-E=       -0.000008720598 Rises=F Damp=F
 DIIS: error= 1.56D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10573259439     IErMin=11 ErrMin= 1.56D-05
 ErrMax= 1.56D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.177D-03-0.164D-02-0.332D-02 0.787D-03 0.324D-01 0.759D-01
 Coeff-Com: -0.715D-02-0.231D+00-0.412D-01 0.238D+00 0.937D+00
 Coeff:      0.177D-03-0.164D-02-0.332D-02 0.787D-03 0.324D-01 0.759D-01
 Coeff:     -0.715D-02-0.231D+00-0.412D-01 0.238D+00 0.937D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.21D-06 MaxDP=9.34D-04 DE=-8.72D-06 OVMax= 8.41D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.67D-06    CP:  9.67D-01  1.03D+00  9.33D-01  1.05D+00  1.48D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  2.31D+00
                    CP:  1.16D+00
 E= -2905.10573299672     Delta-E=       -0.000000402324 Rises=F Damp=F
 DIIS: error= 1.65D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10573299672     IErMin=11 ErrMin= 1.56D-05
 ErrMax= 1.65D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 1.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.822D-04 0.177D-02-0.467D-02-0.132D-01-0.183D-01 0.214D-01
 Coeff-Com:  0.964D-01 0.589D-01-0.170D+00-0.127D+00 0.287D+00 0.868D+00
 Coeff:     -0.822D-04 0.177D-02-0.467D-02-0.132D-01-0.183D-01 0.214D-01
 Coeff:      0.964D-01 0.589D-01-0.170D+00-0.127D+00 0.287D+00 0.868D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=4.12D-04 DE=-4.02D-07 OVMax= 2.40D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.26D-07    CP:  9.67D-01  1.03D+00  9.33D-01  1.05D+00  1.48D+00
                    CP:  2.39D+00  3.00D+00  3.00D+00  3.00D+00  2.37D+00
                    CP:  1.19D+00  1.14D+00
 E= -2905.10573310211     Delta-E=       -0.000000105388 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10573310211     IErMin=13 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-08 BMatP= 8.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.518D-04 0.562D-03 0.807D-04-0.132D-02-0.104D-01-0.883D-02
 Coeff-Com:  0.418D-02 0.613D-01-0.171D-01-0.600D-01-0.148D+00 0.117D+00
 Coeff-Com:  0.106D+01
 Coeff:     -0.518D-04 0.562D-03 0.807D-04-0.132D-02-0.104D-01-0.883D-02
 Coeff:      0.418D-02 0.613D-01-0.171D-01-0.600D-01-0.148D+00 0.117D+00
 Coeff:      0.106D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=2.33D-04 DE=-1.05D-07 OVMax= 1.72D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.06D-07    CP:  9.67D-01  1.03D+00  9.32D-01  1.05D+00  1.47D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.20D+00  1.21D+00  1.48D+00
 E= -2905.10573317776     Delta-E=       -0.000000075656 Rises=F Damp=F
 DIIS: error= 1.37D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10573317776     IErMin=14 ErrMin= 1.37D-05
 ErrMax= 1.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 4.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.663D-04-0.121D-02 0.265D-02 0.802D-02 0.151D-01-0.138D-01
 Coeff-Com: -0.513D-01-0.524D-01 0.101D+00 0.872D-01-0.124D+00-0.574D+00
 Coeff-Com: -0.229D+00 0.183D+01
 Coeff:      0.663D-04-0.121D-02 0.265D-02 0.802D-02 0.151D-01-0.138D-01
 Coeff:     -0.513D-01-0.524D-01 0.101D+00 0.872D-01-0.124D+00-0.574D+00
 Coeff:     -0.229D+00 0.183D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=2.45D-04 DE=-7.57D-08 OVMax= 2.76D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.50D-07    CP:  9.67D-01  1.03D+00  9.32D-01  1.05D+00  1.47D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.22D+00  1.34D+00  2.03D+00  2.07D+00
 E= -2905.10573328321     Delta-E=       -0.000000105445 Rises=F Damp=F
 DIIS: error= 9.85D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10573328321     IErMin=15 ErrMin= 9.85D-06
 ErrMax= 9.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 2.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.431D-04-0.545D-03 0.299D-03 0.164D-02 0.125D-01 0.789D-03
 Coeff-Com: -0.294D-02-0.646D-01 0.389D-01 0.586D-01 0.692D-01-0.309D+00
 Coeff-Com: -0.114D+01 0.815D+00 0.152D+01
 Coeff:      0.431D-04-0.545D-03 0.299D-03 0.164D-02 0.125D-01 0.789D-03
 Coeff:     -0.294D-02-0.646D-01 0.389D-01 0.586D-01 0.692D-01-0.309D+00
 Coeff:     -0.114D+01 0.815D+00 0.152D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.57D-06 MaxDP=3.20D-04 DE=-1.05D-07 OVMax= 3.71D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.64D-07    CP:  9.67D-01  1.03D+00  9.32D-01  1.05D+00  1.47D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.23D+00  1.41D+00  2.84D+00  3.00D+00  2.09D+00
 E= -2905.10573337153     Delta-E=       -0.000000088319 Rises=F Damp=F
 DIIS: error= 4.47D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10573337153     IErMin=16 ErrMin= 4.47D-06
 ErrMax= 4.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-09 BMatP= 1.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04 0.299D-03-0.105D-02-0.285D-02-0.809D-03 0.722D-02
 Coeff-Com:  0.210D-01-0.843D-02-0.241D-01-0.119D-01 0.838D-01 0.114D+00
 Coeff-Com: -0.481D+00-0.456D+00 0.782D+00 0.979D+00
 Coeff:     -0.105D-04 0.299D-03-0.105D-02-0.285D-02-0.809D-03 0.722D-02
 Coeff:      0.210D-01-0.843D-02-0.241D-01-0.119D-01 0.838D-01 0.114D+00
 Coeff:     -0.481D+00-0.456D+00 0.782D+00 0.979D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.05D-07 MaxDP=1.35D-04 DE=-8.83D-08 OVMax= 2.19D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.46D-07    CP:  9.67D-01  1.03D+00  9.32D-01  1.04D+00  1.48D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  1.25D+00  1.48D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  1.52D+00
 E= -2905.10573339299     Delta-E=       -0.000000021460 Rises=F Damp=F
 DIIS: error= 1.10D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10573339299     IErMin=17 ErrMin= 1.10D-06
 ErrMax= 1.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-09 BMatP= 5.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.252D-03-0.595D-03-0.176D-02-0.272D-02 0.316D-02
 Coeff-Com:  0.108D-01 0.869D-02-0.193D-01-0.189D-01 0.271D-01 0.138D+00
 Coeff-Com:  0.500D-01-0.447D+00 0.102D-01 0.465D+00 0.777D+00
 Coeff:     -0.130D-04 0.252D-03-0.595D-03-0.176D-02-0.272D-02 0.316D-02
 Coeff:      0.108D-01 0.869D-02-0.193D-01-0.189D-01 0.271D-01 0.138D+00
 Coeff:      0.500D-01-0.447D+00 0.102D-01 0.465D+00 0.777D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.25D-07 MaxDP=4.54D-05 DE=-2.15D-08 OVMax= 6.87D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  9.67D-01  1.03D+00  9.32D-01  1.04D+00  1.48D+00
                    CP:  2.41D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.25D+00  1.49D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  1.18D+00
 E= -2905.10573339515     Delta-E=       -0.000000002160 Rises=F Damp=F
 DIIS: error= 3.92D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10573339515     IErMin=18 ErrMin= 3.92D-07
 ErrMax= 3.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 1.41D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-05 0.180D-04 0.311D-05-0.906D-04-0.791D-04-0.147D-02
 Coeff-Com:  0.781D-03 0.260D-02-0.438D-03-0.424D-02-0.582D-02 0.252D-01
 Coeff-Com:  0.127D+00-0.518D-01-0.166D+00-0.888D-01 0.197D+00 0.966D+00
 Coeff:     -0.166D-05 0.180D-04 0.311D-05-0.906D-04-0.791D-04-0.147D-02
 Coeff:      0.781D-03 0.260D-02-0.438D-03-0.424D-02-0.582D-02 0.252D-01
 Coeff:      0.127D+00-0.518D-01-0.166D+00-0.888D-01 0.197D+00 0.966D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.58D-07 MaxDP=1.90D-05 DE=-2.16D-09 OVMax= 1.90D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.34D-08    CP:  9.67D-01  1.03D+00  9.32D-01  1.04D+00  1.48D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.26D+00  1.50D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.22D+00  1.32D+00
 E= -2905.10573339548     Delta-E=       -0.000000000336 Rises=F Damp=F
 DIIS: error= 2.53D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10573339548     IErMin=19 ErrMin= 2.53D-07
 ErrMax= 2.53D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-11 BMatP= 3.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.650D-06-0.176D-04 0.634D-04 0.122D-03 0.382D-03-0.835D-03
 Coeff-Com: -0.278D-03-0.111D-02 0.241D-02 0.113D-02-0.444D-02-0.167D-01
 Coeff-Com: -0.131D-01 0.639D-01 0.889D-02-0.612D-01-0.141D+00-0.878D-01
 Coeff-Com:  0.125D+01
 Coeff:      0.650D-06-0.176D-04 0.634D-04 0.122D-03 0.382D-03-0.835D-03
 Coeff:     -0.278D-03-0.111D-02 0.241D-02 0.113D-02-0.444D-02-0.167D-01
 Coeff:     -0.131D-01 0.639D-01 0.889D-02-0.612D-01-0.141D+00-0.878D-01
 Coeff:      0.125D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=7.09D-08 MaxDP=1.85D-05 DE=-3.36D-10 OVMax= 6.29D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.82D-08    CP:  9.67D-01  1.03D+00  9.32D-01  1.04D+00  1.48D+00
                    CP:  2.40D+00  3.00D+00  3.00D+00  3.00D+00  2.39D+00
                    CP:  1.26D+00  1.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.24D+00  1.57D+00  1.21D+00
 E= -2905.10573339546     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10573339548     IErMin=20 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 4.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.369D-06-0.670D-05 0.181D-04 0.512D-04 0.507D-04 0.429D-04
 Coeff-Com: -0.328D-03-0.355D-03 0.623D-03 0.694D-03-0.883D-03-0.644D-02
 Coeff-Com: -0.171D-01 0.190D-01 0.206D-01-0.198D-03-0.480D-01-0.133D+00
 Coeff-Com:  0.274D+00 0.891D+00
 Coeff:      0.369D-06-0.670D-05 0.181D-04 0.512D-04 0.507D-04 0.429D-04
 Coeff:     -0.328D-03-0.355D-03 0.623D-03 0.694D-03-0.883D-03-0.644D-02
 Coeff:     -0.171D-01 0.190D-01 0.206D-01-0.198D-03-0.480D-01-0.133D+00
 Coeff:      0.274D+00 0.891D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=3.09D-06 DE= 2.55D-11 OVMax= 2.46D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10573339538     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 1.89D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10573339548     IErMin=20 ErrMin= 1.89D-07
 ErrMax= 1.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-12 BMatP= 1.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.373D-05-0.193D-04-0.287D-04-0.150D-03 0.355D-03-0.564D-04
 Coeff-Com:  0.416D-03-0.812D-03-0.245D-03 0.141D-02 0.539D-02 0.482D-02
 Coeff-Com: -0.221D-01-0.373D-02 0.218D-01 0.525D-01 0.292D-01-0.467D+00
 Coeff-Com:  0.469D-01 0.133D+01
 Coeff:      0.373D-05-0.193D-04-0.287D-04-0.150D-03 0.355D-03-0.564D-04
 Coeff:      0.416D-03-0.812D-03-0.245D-03 0.141D-02 0.539D-02 0.482D-02
 Coeff:     -0.221D-01-0.373D-02 0.218D-01 0.525D-01 0.292D-01-0.467D+00
 Coeff:      0.469D-01 0.133D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.83D-08 MaxDP=7.28D-06 DE= 7.55D-11 OVMax= 3.44D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  1.00D+00
 E= -2905.10573339535     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 1.55D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10573339548     IErMin=20 ErrMin= 1.55D-07
 ErrMax= 1.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-12 BMatP= 8.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.435D-05-0.101D-04 0.130D-04-0.970D-04 0.770D-04 0.145D-03
 Coeff-Com: -0.258D-03-0.301D-03 0.712D-03 0.536D-02 0.186D-01-0.167D-01
 Coeff-Com: -0.233D-01-0.297D-02 0.499D-01 0.137D+00-0.333D+00-0.910D+00
 Coeff-Com:  0.217D+00 0.186D+01
 Coeff:     -0.435D-05-0.101D-04 0.130D-04-0.970D-04 0.770D-04 0.145D-03
 Coeff:     -0.258D-03-0.301D-03 0.712D-03 0.536D-02 0.186D-01-0.167D-01
 Coeff:     -0.233D-01-0.297D-02 0.499D-01 0.137D+00-0.333D+00-0.910D+00
 Coeff:      0.217D+00 0.186D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.77D-08 MaxDP=5.28D-06 DE= 3.27D-11 OVMax= 6.14D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.42D-08    CP:  1.00D+00  1.82D+00
 E= -2905.10573339540     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 9.18D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10573339548     IErMin=20 ErrMin= 9.18D-08
 ErrMax= 9.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 5.81D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-04 0.919D-04-0.225D-03 0.234D-03-0.232D-03 0.259D-03
 Coeff-Com: -0.772D-04-0.600D-03-0.103D-02 0.442D-02 0.788D-02-0.725D-02
 Coeff-Com: -0.152D-01-0.149D-01 0.317D-01 0.183D+00-0.366D+00-0.825D+00
 Coeff-Com:  0.654D+00 0.135D+01
 Coeff:     -0.131D-04 0.919D-04-0.225D-03 0.234D-03-0.232D-03 0.259D-03
 Coeff:     -0.772D-04-0.600D-03-0.103D-02 0.442D-02 0.788D-02-0.725D-02
 Coeff:     -0.152D-01-0.149D-01 0.317D-01 0.183D+00-0.366D+00-0.825D+00
 Coeff:      0.654D+00 0.135D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.17D-08 MaxDP=9.46D-06 DE=-5.28D-11 OVMax= 5.32D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.00D+00  1.67D+00  2.17D+00
 E= -2905.10573339540     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 3.34D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2905.10573339548     IErMin=20 ErrMin= 3.34D-08
 ErrMax= 3.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-13 BMatP= 2.44D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04 0.182D-04-0.250D-04-0.970D-04 0.155D-03 0.130D-03
 Coeff-Com: -0.481D-03-0.219D-02-0.459D-02 0.775D-02 0.524D-02-0.321D-02
 Coeff-Com: -0.194D-01-0.342D-01 0.160D+00 0.207D+00-0.293D+00-0.465D+00
 Coeff-Com:  0.354D+00 0.109D+01
 Coeff:      0.115D-04 0.182D-04-0.250D-04-0.970D-04 0.155D-03 0.130D-03
 Coeff:     -0.481D-03-0.219D-02-0.459D-02 0.775D-02 0.524D-02-0.321D-02
 Coeff:     -0.194D-01-0.342D-01 0.160D+00 0.207D+00-0.293D+00-0.465D+00
 Coeff:      0.354D+00 0.109D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.55D-08 MaxDP=4.51D-06 DE=-3.64D-12 OVMax= 2.23D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.38D-09    CP:  1.00D+00  1.47D+00  2.73D+00  1.50D+00
 E= -2905.10573339552     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 9.84D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10573339552     IErMin=20 ErrMin= 9.84D-09
 ErrMax= 9.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-13 BMatP= 6.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.490D-04-0.457D-04-0.447D-04 0.964D-05 0.960D-04 0.776D-04
 Coeff-Com: -0.521D-03-0.166D-02 0.874D-03 0.192D-02 0.631D-03-0.111D-02
 Coeff-Com: -0.596D-02 0.401D-02 0.599D-01 0.775D-01-0.122D+00-0.181D+00
 Coeff-Com:  0.756D-01 0.109D+01
 Coeff:      0.490D-04-0.457D-04-0.447D-04 0.964D-05 0.960D-04 0.776D-04
 Coeff:     -0.521D-03-0.166D-02 0.874D-03 0.192D-02 0.631D-03-0.111D-02
 Coeff:     -0.596D-02 0.401D-02 0.599D-01 0.775D-01-0.122D+00-0.181D+00
 Coeff:      0.756D-01 0.109D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.65D-09 MaxDP=1.62D-06 DE=-1.20D-10 OVMax= 6.15D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.66D-09    CP:  1.00D+00  1.58D+00  2.78D+00  1.43D+00  1.08D+00
 E= -2905.10573339545     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 7.64D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10573339552     IErMin=20 ErrMin= 7.64D-09
 ErrMax= 7.64D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-14 BMatP= 1.29D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-04 0.306D-04-0.398D-04-0.237D-04 0.161D-03 0.668D-03
 Coeff-Com:  0.125D-02-0.259D-02-0.134D-02 0.146D-02 0.636D-02 0.802D-02
 Coeff-Com: -0.584D-01-0.409D-01 0.133D+00 0.101D+00-0.172D+00-0.319D+00
 Coeff-Com:  0.243D+00 0.110D+01
 Coeff:     -0.137D-04 0.306D-04-0.398D-04-0.237D-04 0.161D-03 0.668D-03
 Coeff:      0.125D-02-0.259D-02-0.134D-02 0.146D-02 0.636D-02 0.802D-02
 Coeff:     -0.584D-01-0.409D-01 0.133D+00 0.101D+00-0.172D+00-0.319D+00
 Coeff:      0.243D+00 0.110D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.03D-09 MaxDP=1.23D-06 DE= 7.55D-11 OVMax= 2.80D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.62D-09    CP:  1.00D+00  1.67D+00  2.74D+00  1.38D+00  1.33D+00
                    CP:  1.33D+00
 E= -2905.10573339536     Delta-E=        0.000000000091 Rises=F Damp=F
 DIIS: error= 6.17D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10573339552     IErMin=20 ErrMin= 6.17D-09
 ErrMax= 6.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-14 BMatP= 5.66D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D-05-0.141D-04-0.226D-04 0.461D-04 0.380D-03 0.570D-03
 Coeff-Com: -0.130D-02-0.534D-03 0.941D-03 0.260D-02 0.228D-02-0.228D-01
 Coeff-Com: -0.151D-01 0.380D-01 0.406D-01-0.328D-01-0.105D+00-0.109D+00
 Coeff-Com:  0.279D+00 0.922D+00
 Coeff:      0.941D-05-0.141D-04-0.226D-04 0.461D-04 0.380D-03 0.570D-03
 Coeff:     -0.130D-02-0.534D-03 0.941D-03 0.260D-02 0.228D-02-0.228D-01
 Coeff:     -0.151D-01 0.380D-01 0.406D-01-0.328D-01-0.105D+00-0.109D+00
 Coeff:      0.279D+00 0.922D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.51D-09 MaxDP=5.19D-07 DE= 9.09D-11 OVMax= 9.90D-08

 Error on total polarization charges =  0.01711
 SCF Done:  E(UBHandHLYP) =  -2905.10573340     A.U. after   27 cycles
            NFock= 27  Conv=0.15D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900715134354D+03 PE=-1.120692213451D+04 EE= 3.234571445939D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Aug  4 14:35:46 2021, MaxMem=  4294967296 cpu:     12547.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.14924564D+03


 **** Warning!!: The largest beta MO coefficient is  0.14791979D+03

 Leave Link  801 at Wed Aug  4 14:35:46 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 14:35:47 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 14:35:47 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 14:50:25 2021, MaxMem=  4294967296 cpu:     13992.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.51D+02 2.75D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.15D+01 4.53D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.61D-01 1.84D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.44D-03 7.96D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.70D-05 8.02D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 6.33D-07 5.89D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 6.27D-09 5.67D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 6.54D-11 4.61D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 5.88D-13 4.36D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.72D-14 6.12D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.14D-16 1.06D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.30D-15
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.67 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 16:13:18 2021, MaxMem=  4294967296 cpu:     79463.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Wed Aug  4 16:13:37 2021, MaxMem=  4294967296 cpu:       297.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 16:13:37 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 16:23:31 2021, MaxMem=  4294967296 cpu:      9499.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.30291149D-01-3.72729196D+00 1.31219366D-01
 Polarizability= 2.32005321D+02-3.23470273D+00 2.22423948D+02
                -8.87622060D+00-1.59962409D+00 1.95580592D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000326804    0.000074346    0.000737544
      2        6           0.000008998   -0.000204114    0.000049804
      3        6           0.000413540   -0.000093969   -0.000047800
      4        1          -0.000008849   -0.000059573   -0.000637893
      5        1          -0.000002873    0.000042440    0.000031906
      6        1          -0.000089449    0.000032827    0.000043573
      7        6           0.000118007    0.000011987   -0.000056988
      8        1           0.000035912   -0.000005410   -0.000057431
      9        1           0.000067760   -0.000009745    0.000047956
     10        1           0.000038380   -0.000035260   -0.000039297
     11        6           0.000138545   -0.000085027    0.000139665
     12        8          -0.000533807   -0.000014223    0.000074371
     13        7          -0.000165353   -0.000072684   -0.000543234
     14        1          -0.000257639    0.000305697    0.000352837
     15        1           0.000231123   -0.000005791   -0.000039218
     16       29           0.000249707   -0.000138202    0.000507603
     17        1           0.000125153    0.000066684   -0.000044714
     18        1           0.000037534    0.000021360    0.000043901
     19        1          -0.000137114    0.000001046   -0.000158380
     20        6           0.000026675   -0.000030424   -0.000072564
     21        6          -0.000048538   -0.000048616   -0.000179202
     22        1           0.000024333    0.000067596    0.000033887
     23        6           0.000166224   -0.000175108   -0.000015284
     24        1           0.000028469    0.000038495    0.000235634
     25        8          -0.000642663    0.000384123   -0.000194166
     26        6           0.000021684    0.000114559    0.000336304
     27        1          -0.000015657   -0.000018485    0.000034654
     28        7           0.000035290    0.000268185    0.000362208
     29        6           0.000693620   -0.000011602   -0.000077871
     30        8           0.000140743    0.000325526   -0.000806439
     31        1          -0.000323837   -0.000434272    0.000306869
     32        1           0.000036977   -0.000007303    0.000003067
     33       17           0.000036137    0.000037246    0.000013762
     34        1           0.000006002   -0.000060900    0.000040326
     35        1           0.000192668    0.000033033   -0.000235608
     36        8          -0.000080736   -0.000060899    0.000001479
     37        1          -0.000021752    0.000058161   -0.000012786
     38        1          -0.000125904   -0.000382159   -0.000311722
     39        1          -0.000050168    0.000007051    0.000086562
     40        1          -0.000042333    0.000063402    0.000046685
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000806439 RMS     0.000221662
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 16:23:32 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001450842 RMS     0.000266657
 Search for a local minimum.
 Step number   3 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .26666D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.76D-04 DEPred=-6.94D-04 R= 6.86D-01
 TightC=F SS=  1.41D+00  RLast= 9.76D-01 DXNew= 5.0454D-01 2.9287D+00
 Trust test= 6.86D-01 RLast= 9.76D-01 DXMaxT set to 5.05D-01
 ITU=  1  0  0
     Eigenvalues ---   -0.00057   0.00054   0.00080   0.00133   0.00208
     Eigenvalues ---    0.00249   0.00287   0.00326   0.00353   0.00436
     Eigenvalues ---    0.00653   0.00984   0.01168   0.01884   0.01961
     Eigenvalues ---    0.02207   0.02461   0.02984   0.03288   0.03404
     Eigenvalues ---    0.03563   0.03798   0.03872   0.03933   0.04057
     Eigenvalues ---    0.04291   0.04376   0.04516   0.04559   0.04658
     Eigenvalues ---    0.04710   0.04742   0.04771   0.04845   0.04862
     Eigenvalues ---    0.04885   0.04890   0.04938   0.05038   0.05064
     Eigenvalues ---    0.05127   0.05332   0.05824   0.05877   0.05937
     Eigenvalues ---    0.06348   0.07351   0.08082   0.08345   0.09300
     Eigenvalues ---    0.10248   0.12690   0.12706   0.12957   0.13121
     Eigenvalues ---    0.13309   0.13700   0.14365   0.14428   0.14567
     Eigenvalues ---    0.15018   0.15284   0.15800   0.15891   0.16030
     Eigenvalues ---    0.16256   0.17272   0.18039   0.19191   0.19453
     Eigenvalues ---    0.19785   0.20964   0.21073   0.21241   0.24752
     Eigenvalues ---    0.25600   0.26331   0.27955   0.28792   0.30722
     Eigenvalues ---    0.31415   0.31970   0.32057   0.32292   0.34164
     Eigenvalues ---    0.34306   0.34820   0.34911   0.34960   0.34965
     Eigenvalues ---    0.35155   0.35237   0.35420   0.35560   0.35571
     Eigenvalues ---    0.35698   0.35906   0.36197   0.36227   0.36311
     Eigenvalues ---    0.36595   0.36893   0.41119   0.46888   0.47204
     Eigenvalues ---    0.47560   0.47725   0.48872   0.50053   0.54882
     Eigenvalues ---    0.54963   0.77296   0.81733   0.88525
 Eigenvalue     1 is  -5.71D-04 should be greater than     0.000000 Eigenvector:
                          D51       D53       D55       D68       D69
   1                   -0.37996  -0.37937  -0.37924   0.31401   0.31242
                          D70       A37       D23       D59       D24
   1                    0.30911  -0.28708   0.09260  -0.09208   0.09134
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-6.89871997D-04 EMin=-5.71252793D-04
 Quintic linear search produced a step of -0.30128.
 Iteration  1 RMS(Cart)=  0.10567570 RMS(Int)=  0.02058448
 Iteration  2 RMS(Cart)=  0.03305445 RMS(Int)=  0.00189693
 Iteration  3 RMS(Cart)=  0.00164180 RMS(Int)=  0.00091256
 Iteration  4 RMS(Cart)=  0.00000352 RMS(Int)=  0.00091256
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00091256
 ITry= 1 IFail=0 DXMaxC= 8.86D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91937   0.00085   0.00160   0.00246   0.00406   2.92343
    R2        2.85237   0.00023  -0.00006   0.00232   0.00347   2.85584
    R3        2.79203  -0.00028   0.00021  -0.00063  -0.00060   2.79142
    R4        2.05017  -0.00016  -0.00039  -0.00075  -0.00114   2.04902
    R5        2.88132   0.00056  -0.00108   0.00217   0.00109   2.88241
    R6        2.87919   0.00012   0.00075   0.00001   0.00076   2.87995
    R7        2.05556   0.00007   0.00011   0.00038   0.00049   2.05605
    R8        2.05164   0.00008  -0.00145   0.00082  -0.00063   2.05101
    R9        2.04957  -0.00002   0.00007   0.00013   0.00020   2.04977
   R10        2.05457   0.00003   0.00018   0.00000   0.00018   2.05475
   R11        2.05184  -0.00005  -0.00009  -0.00015  -0.00024   2.05159
   R12        2.04768  -0.00006   0.00004   0.00031   0.00035   2.04803
   R13        2.05042   0.00006   0.00000   0.00012   0.00012   2.05054
   R14        2.29642   0.00046   0.00077  -0.00401  -0.00226   2.29416
   R15        2.45294  -0.00004  -0.00021   0.00450   0.00429   2.45722
   R16        3.91652  -0.00010  -0.00396   0.08144   0.07719   3.99371
   R17        1.90649  -0.00048  -0.00045  -0.00080  -0.00125   1.90524
   R18        1.90631  -0.00008   0.00016   0.00038   0.00054   1.90684
   R19        3.84565  -0.00033   0.00474  -0.01544  -0.01176   3.83389
   R20        3.82522   0.00023   0.00295  -0.01831  -0.01536   3.80986
   R21        4.31589  -0.00004   0.00270   0.00515   0.00785   4.32374
   R22        2.05687  -0.00012  -0.00033  -0.00057  -0.00090   2.05597
   R23        2.04871  -0.00002   0.00012   0.00018   0.00030   2.04902
   R24        2.05539   0.00005   0.00005  -0.00004   0.00001   2.05539
   R25        2.88611   0.00017  -0.00032  -0.00072  -0.00104   2.88508
   R26        2.04957   0.00001   0.00007   0.00007   0.00014   2.04970
   R27        2.88716  -0.00014   0.00006  -0.00021  -0.00015   2.88701
   R28        2.92433  -0.00022  -0.00162  -0.00349  -0.00511   2.91922
   R29        2.05536   0.00003   0.00001   0.00006   0.00007   2.05543
   R30        2.04180   0.00023   0.00038   0.00110   0.00149   2.04328
   R31        2.05066  -0.00004   0.00001  -0.00014  -0.00013   2.05053
   R32        2.46698   0.00059   0.00056  -0.00531  -0.00475   2.46222
   R33        1.81485   0.00016   0.00002   0.00076   0.00078   1.81563
   R34        2.78548  -0.00042   0.00029  -0.00087  -0.00058   2.78490
   R35        2.87104  -0.00077   0.00067  -0.00204  -0.00137   2.86967
   R36        2.05707  -0.00025   0.00009  -0.00005   0.00004   2.05711
   R37        1.90854   0.00003  -0.00005   0.00107   0.00102   1.90956
   R38        1.90500  -0.00004   0.00008  -0.00005   0.00003   1.90503
   R39        2.28354  -0.00034  -0.00076   0.00420   0.00344   2.28698
   R40        1.81663   0.00005   0.00003  -0.00049  -0.00046   1.81617
    A1        1.98207   0.00020   0.00264  -0.00165   0.00160   1.98367
    A2        1.95038   0.00001   0.00692  -0.01272  -0.00580   1.94458
    A3        1.89033  -0.00011  -0.00796   0.00208  -0.00610   1.88423
    A4        1.87484  -0.00018  -0.00371   0.00557   0.00104   1.87588
    A5        1.85679   0.00007   0.00126   0.00182   0.00309   1.85988
    A6        1.90625   0.00001   0.00066   0.00592   0.00696   1.91322
    A7        1.96084   0.00067   0.00853   0.00290   0.01147   1.97230
    A8        1.97148   0.00007  -0.00479   0.00237  -0.00244   1.96903
    A9        1.80985  -0.00023   0.00008  -0.00118  -0.00106   1.80879
   A10        1.95113  -0.00070  -0.00410  -0.00222  -0.00636   1.94478
   A11        1.89208   0.00012   0.00072  -0.00132  -0.00056   1.89151
   A12        1.86882   0.00010  -0.00038  -0.00083  -0.00122   1.86760
   A13        1.96297   0.00096   0.00193   0.00495   0.00688   1.96985
   A14        1.91526  -0.00018  -0.00165  -0.00312  -0.00477   1.91049
   A15        1.94561  -0.00027  -0.00050   0.00070   0.00019   1.94580
   A16        1.87346  -0.00028   0.00002  -0.00227  -0.00224   1.87122
   A17        1.88712  -0.00035   0.00042  -0.00067  -0.00026   1.88686
   A18        1.87596   0.00009  -0.00027   0.00014  -0.00013   1.87583
   A19        1.94376   0.00005   0.00062   0.00120   0.00182   1.94559
   A20        1.95527   0.00009  -0.00080   0.00064  -0.00016   1.95511
   A21        1.90382  -0.00007  -0.00011  -0.00107  -0.00117   1.90265
   A22        1.89079  -0.00005   0.00014  -0.00050  -0.00036   1.89043
   A23        1.88367   0.00000   0.00021   0.00003   0.00024   1.88391
   A24        1.88428  -0.00002  -0.00005  -0.00036  -0.00042   1.88386
   A25        2.14066   0.00000  -0.00024   0.00536   0.00456   2.14522
   A26        2.00627   0.00008   0.00060  -0.00773  -0.00685   1.99943
   A27        2.13617  -0.00008  -0.00036   0.00240   0.00231   2.13848
   A28        2.00643  -0.00016   0.00329  -0.01833  -0.01763   1.98880
   A29        1.93421   0.00001   0.00293  -0.00564  -0.00075   1.93346
   A30        1.91978  -0.00024  -0.00465   0.00330  -0.00063   1.91915
   A31        1.99962   0.00028   0.00153   0.00628   0.00436   2.00398
   A32        1.84620  -0.00004  -0.00078   0.00062  -0.00102   1.84518
   A33        1.88687  -0.00011   0.01194  -0.01962  -0.00665   1.88023
   A34        1.86980   0.00009  -0.01196   0.01506   0.00436   1.87416
   A35        1.39621   0.00005  -0.00294  -0.00440  -0.00746   1.38875
   A36        1.58684   0.00011  -0.00334   0.03386   0.02884   1.61568
   A37        2.69461   0.00004   0.03782  -0.30060  -0.26299   2.43162
   A38        1.67437  -0.00014   0.00583  -0.01261  -0.00047   1.67391
   A39        1.66886  -0.00039  -0.00535   0.01421   0.00350   1.67236
   A40        1.89296  -0.00004   0.00014   0.00017   0.00031   1.89327
   A41        1.97582  -0.00011  -0.00056  -0.00207  -0.00263   1.97319
   A42        1.87018   0.00005  -0.00003   0.00023   0.00019   1.87037
   A43        1.93918   0.00027   0.00055   0.00258   0.00313   1.94231
   A44        1.87678  -0.00010  -0.00014  -0.00016  -0.00030   1.87648
   A45        1.90518  -0.00008   0.00004  -0.00075  -0.00071   1.90447
   A46        1.88796  -0.00011   0.00017  -0.00058  -0.00042   1.88754
   A47        1.90254   0.00004  -0.00035   0.00048   0.00011   1.90266
   A48        1.88425  -0.00003  -0.00013   0.00081   0.00067   1.88492
   A49        1.89976   0.00018   0.00100   0.00381   0.00482   1.90458
   A50        1.94101   0.00027   0.00176   0.00267   0.00444   1.94545
   A51        1.94705  -0.00035  -0.00243  -0.00709  -0.00953   1.93752
   A52        1.92286   0.00009   0.00012   0.00007   0.00019   1.92305
   A53        1.96878  -0.00008  -0.00059  -0.00118  -0.00177   1.96701
   A54        1.91047  -0.00001   0.00085   0.00174   0.00259   1.91306
   A55        1.89233  -0.00001  -0.00006  -0.00033  -0.00038   1.89195
   A56        1.87999  -0.00001   0.00005   0.00024   0.00029   1.88029
   A57        1.88700   0.00002  -0.00037  -0.00051  -0.00088   1.88613
   A58        1.91632   0.00011  -0.00011   0.00473   0.00462   1.92095
   A59        2.00133  -0.00015   0.00155   0.00872   0.01029   2.01162
   A60        2.00730  -0.00003   0.00100   0.00316   0.00418   2.01148
   A61        1.89497  -0.00006  -0.00042  -0.00047  -0.00089   1.89408
   A62        1.85663  -0.00002  -0.00008  -0.01015  -0.01026   1.84637
   A63        1.86178   0.00018  -0.00158  -0.00418  -0.00578   1.85600
   A64        1.82911   0.00013  -0.00088   0.00188   0.00096   1.83007
   A65        1.98422   0.00145   0.00281  -0.01549  -0.01253   1.97169
   A66        1.83990  -0.00051   0.00004   0.01278   0.01269   1.85259
   A67        1.93580  -0.00023  -0.00240  -0.00148  -0.00411   1.93169
   A68        1.93132  -0.00054   0.00024   0.00178   0.00214   1.93346
   A69        1.91440  -0.00061  -0.00117   0.00511   0.00425   1.91865
   A70        1.85263   0.00037   0.00038  -0.00163  -0.00153   1.85110
   A71        2.00983  -0.00026   0.00088   0.00735   0.00822   2.01805
   A72        2.13440   0.00088   0.00078   0.00265   0.00341   2.13781
   A73        2.13828  -0.00060  -0.00156  -0.00969  -0.01127   2.12701
   A74        1.93030   0.00006  -0.00002  -0.00221  -0.00223   1.92807
   A75        2.98305   0.00015  -0.00629   0.02946   0.02138   3.00443
   A76        3.27921  -0.00094  -0.00947   0.02678   0.01823   3.29745
    D1       -0.95083   0.00047   0.01422  -0.02250  -0.00796  -0.95879
    D2        1.27608   0.00013   0.01171  -0.02108  -0.00902   1.26706
    D3       -2.99020   0.00015   0.00908  -0.02164  -0.01223  -3.00243
    D4        1.17342   0.00039   0.01666  -0.02602  -0.00980   1.16362
    D5       -2.88285   0.00005   0.01415  -0.02461  -0.01086  -2.89371
    D6       -0.86595   0.00007   0.01151  -0.02517  -0.01407  -0.88002
    D7       -3.00921   0.00034   0.01640  -0.02516  -0.00870  -3.01791
    D8       -0.78230  -0.00001   0.01388  -0.02374  -0.00976  -0.79206
    D9        1.23460   0.00001   0.01125  -0.02431  -0.01297   1.22164
   D10        2.03727  -0.00015   0.00002  -0.04841  -0.04822   1.98904
   D11       -1.11728  -0.00004  -0.00052  -0.04578  -0.04591  -1.16319
   D12       -0.12854  -0.00017  -0.00790  -0.03511  -0.04264  -0.17118
   D13        3.00009  -0.00006  -0.00843  -0.03248  -0.04032   2.95977
   D14       -2.16823  -0.00012  -0.00747  -0.04559  -0.05278  -2.22101
   D15        0.96040  -0.00001  -0.00800  -0.04296  -0.05047   0.90993
   D16        0.05379   0.00003   0.03434   0.07553   0.10972   0.16351
   D17        2.08910  -0.00016   0.03229   0.07493   0.10764   2.19674
   D18       -2.08690  -0.00003   0.01458   0.10135   0.11590  -1.97100
   D19        2.23875   0.00017   0.03967   0.06894   0.10864   2.34738
   D20       -2.00913  -0.00003   0.03761   0.06834   0.10656  -1.90258
   D21        0.09806   0.00010   0.01990   0.09476   0.11482   0.21287
   D22       -2.03742   0.00016   0.03951   0.07705   0.11642  -1.92101
   D23       -0.00212  -0.00004   0.03745   0.07645   0.11434   0.11222
   D24        2.10507   0.00009   0.01974   0.10287   0.12260   2.22767
   D25       -0.94521  -0.00001  -0.01147  -0.02695  -0.03841  -0.98362
   D26       -3.02933  -0.00015  -0.01161  -0.02517  -0.03677  -3.06610
   D27        1.17767   0.00003  -0.00990  -0.02376  -0.03365   1.14402
   D28        3.10030  -0.00007  -0.00852  -0.03073  -0.03926   3.06104
   D29        1.01619  -0.00021  -0.00866  -0.02896  -0.03762   0.97857
   D30       -1.06000  -0.00003  -0.00695  -0.02754  -0.03450  -1.09450
   D31        1.04435   0.00015  -0.00612  -0.02758  -0.03372   1.01064
   D32       -1.03976   0.00001  -0.00626  -0.02581  -0.03208  -1.07184
   D33       -3.11595   0.00018  -0.00455  -0.02439  -0.02895   3.13828
   D34        0.89223  -0.00016  -0.00216  -0.00188  -0.00402   0.88821
   D35       -1.22857  -0.00020  -0.00222  -0.00255  -0.00475  -1.23332
   D36        2.96948  -0.00018  -0.00158  -0.00179  -0.00336   2.96612
   D37        3.12423   0.00021   0.00207   0.00220   0.00425   3.12848
   D38        1.00343   0.00018   0.00201   0.00153   0.00352   1.00695
   D39       -1.08171   0.00020   0.00265   0.00229   0.00492  -1.07679
   D40       -1.08913   0.00002   0.00042  -0.00118  -0.00076  -1.08989
   D41        3.07325  -0.00001   0.00036  -0.00185  -0.00149   3.07176
   D42        0.98812   0.00000   0.00100  -0.00109  -0.00010   0.98803
   D43        0.09338   0.00016  -0.00761  -0.04234  -0.04826   0.04512
   D44       -3.03430   0.00004  -0.00704  -0.04509  -0.05069  -3.08498
   D45       -3.13726  -0.00004  -0.00107  -0.00807  -0.00924   3.13668
   D46       -0.00859   0.00007  -0.00161  -0.00542  -0.00692  -0.01551
   D47       -0.02178  -0.00008   0.01488   0.07476   0.08783   0.06606
   D48        2.98220   0.00086   0.02435   0.04798   0.06960   3.05179
   D49       -1.46717   0.00018   0.02707  -0.01870   0.01607  -1.45109
   D50       -0.04972  -0.00003  -0.01929  -0.09236  -0.11045  -0.16018
   D51        2.64609   0.00003   0.01879  -0.39704  -0.37800   2.26809
   D52       -2.21581  -0.00015  -0.03410  -0.07424  -0.10739  -2.32320
   D53        0.48000  -0.00009   0.00398  -0.37892  -0.37493   0.10507
   D54        2.08484  -0.00010  -0.03269  -0.07296  -0.10515   1.97969
   D55       -1.50253  -0.00003   0.00539  -0.37764  -0.37269  -1.87522
   D56       -1.07427  -0.00008  -0.04845  -0.06183  -0.11028  -1.18456
   D57        3.09854  -0.00024  -0.05623  -0.04885  -0.10505   2.99349
   D58        1.03879   0.00007  -0.05248  -0.05689  -0.10998   0.92882
   D59        3.02166   0.00004  -0.06089  -0.06440  -0.12473   2.89692
   D60        0.91129  -0.00012  -0.06867  -0.05142  -0.11950   0.79179
   D61       -1.14846   0.00019  -0.06492  -0.05945  -0.12443  -1.27289
   D62        1.00061   0.00008  -0.05955  -0.04956  -0.10909   0.89152
   D63       -1.10976  -0.00008  -0.06734  -0.03658  -0.10386  -1.21362
   D64        3.11367   0.00023  -0.06358  -0.04461  -0.10879   3.00489
   D65       -1.05428  -0.00009  -0.03221   0.03548   0.00256  -1.05172
   D66        3.11057   0.00006  -0.03421   0.03369  -0.00124   3.10932
   D67        1.11267   0.00002  -0.03354   0.02934  -0.00439   1.10828
   D68        2.52009  -0.00006  -0.06912   0.33414   0.26541   2.78550
   D69        0.40175   0.00009  -0.07112   0.33236   0.26160   0.66335
   D70       -1.59615   0.00004  -0.07045   0.32801   0.25845  -1.33769
   D71       -0.94067   0.00002  -0.00303  -0.00815  -0.01119  -0.95186
   D72       -3.00560  -0.00007  -0.00327  -0.01051  -0.01378  -3.01938
   D73        1.12567   0.00007  -0.00205  -0.00597  -0.00803   1.11764
   D74       -3.07568  -0.00005  -0.00323  -0.00881  -0.01203  -3.08771
   D75        1.14258  -0.00013  -0.00346  -0.01117  -0.01462   1.12795
   D76       -1.00934   0.00000  -0.00225  -0.00662  -0.00887  -1.01821
   D77        1.14068  -0.00005  -0.00340  -0.00970  -0.01310   1.12758
   D78       -0.92425  -0.00013  -0.00364  -0.01206  -0.01570  -0.93994
   D79       -3.07616   0.00000  -0.00243  -0.00752  -0.00995  -3.08611
   D80       -3.09350  -0.00011   0.00102   0.00171   0.00273  -3.09077
   D81        1.07243  -0.00010   0.00141   0.00289   0.00430   1.07673
   D82       -1.02929  -0.00007   0.00167   0.00310   0.00477  -1.02451
   D83       -1.03778  -0.00012   0.00159   0.00345   0.00504  -1.03274
   D84        3.12815  -0.00011   0.00198   0.00463   0.00662   3.13476
   D85        1.02643  -0.00007   0.00224   0.00484   0.00709   1.03352
   D86        1.11052   0.00012   0.00289   0.00475   0.00764   1.11816
   D87       -1.00674   0.00012   0.00328   0.00594   0.00921  -0.99753
   D88       -3.10845   0.00016   0.00354   0.00615   0.00968  -3.09877
   D89        1.42661  -0.00011   0.00302   0.01344   0.01646   1.44308
   D90       -0.73450   0.00008   0.00090   0.01736   0.01825  -0.71626
   D91       -2.77670  -0.00002   0.00170   0.01337   0.01507  -2.76162
   D92       -0.64196  -0.00011   0.00187   0.01210   0.01397  -0.62799
   D93       -2.80307   0.00008  -0.00025   0.01602   0.01575  -2.78732
   D94        1.43792  -0.00002   0.00055   0.01203   0.01258   1.45050
   D95       -2.76657  -0.00029   0.00106   0.01029   0.01136  -2.75521
   D96        1.35550  -0.00010  -0.00106   0.01422   0.01314   1.36864
   D97       -0.68670  -0.00020  -0.00026   0.01022   0.00997  -0.67673
   D98       -3.07437  -0.00067  -0.00827  -0.01912  -0.02743  -3.10180
   D99        0.02864  -0.00035  -0.00519  -0.01036  -0.01551   0.01313
   D100      -2.83515   0.00027  -0.00575  -0.02259  -0.02828  -2.86342
   D101      -0.76863   0.00020  -0.00365  -0.01530  -0.01894  -0.78757
   D102       1.26956  -0.00002  -0.00374  -0.01316  -0.01696   1.25261
   D103      -0.59578   0.00009  -0.00334  -0.02027  -0.02358  -0.61936
   D104       1.47074   0.00003  -0.00123  -0.01299  -0.01424   1.45650
   D105      -2.77425  -0.00020  -0.00133  -0.01085  -0.01226  -2.78651
   D106       1.34967   0.00031  -0.00505  -0.02440  -0.02937   1.32030
   D107      -2.86700   0.00025  -0.00295  -0.01711  -0.02003  -2.88703
   D108      -0.82880   0.00002  -0.00304  -0.01497  -0.01805  -0.84685
   D109      -0.69454   0.00047   0.05470   0.06494   0.11961  -0.57493
   D110       2.48572   0.00012   0.05157   0.05585   0.10742   2.59314
   D111      -2.93041   0.00072   0.05195   0.05938   0.11133  -2.81908
   D112       0.24986   0.00037   0.04882   0.05029   0.09913   0.34899
   D113       1.38468   0.00047   0.05413   0.06741   0.12154   1.50621
   D114      -1.71824   0.00012   0.05100   0.05832   0.10934  -1.60890
         Item               Value     Threshold  Converged?
 Maximum Force            0.001451     0.000450     NO 
 RMS     Force            0.000267     0.000300     YES
 Maximum Displacement     0.886361     0.001800     NO 
 RMS     Displacement     0.127656     0.001200     NO 
 Predicted change in Energy=-4.340510D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 16:23:32 2021, MaxMem=  4294967296 cpu:         8.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.678830    0.540707    0.679725
      2          6           0        3.998605    0.174919   -0.039751
      3          6           0        3.776216   -0.425503   -1.424163
      4          1           0        3.138410   -1.303474   -1.405558
      5          1           0        4.729174   -0.729866   -1.843439
      6          1           0        3.335620    0.297922   -2.105932
      7          6           0        4.986475    1.334391   -0.087892
      8          1           0        5.135334    1.770758    0.895000
      9          1           0        4.661076    2.117694   -0.762512
     10          1           0        5.945274    0.967563   -0.439424
     11          6           0        1.786321    1.460383   -0.121202
     12          8           0        0.703121    1.119347   -0.550405
     13          7           0        1.891908   -0.665223    1.009095
     14          1           0        2.430591   -1.500739    0.841120
     15          1           0        1.672331   -0.674868    1.993925
     16         29           0        0.142992   -0.843715   -0.003576
     17          1           0       -4.456709   -0.295498    0.147758
     18          1           0       -3.940417   -1.133504   -2.120217
     19          1           0       -3.763265    0.518630   -2.707829
     20          6           0       -4.255911   -0.107453   -1.967330
     21          6           0       -3.989132    0.395328   -0.550678
     22          1           0       -4.202379    2.470817   -1.107933
     23          6           0       -4.620311    1.776392   -0.382557
     24          1           0       -4.471115    2.185712    0.607048
     25          8           0       -2.958812    1.066588    2.014134
     26          6           0       -2.476284    0.436301   -0.240879
     27          1           0       -5.321938   -0.067740   -2.163514
     28          7           0       -1.682508   -0.652563   -0.837625
     29          6           0       -2.117334    0.448585    1.234601
     30          8           0       -1.100121   -0.059537    1.648984
     31          1           0       -2.637746    1.056455    2.919637
     32          1           0       -5.688416    1.713064   -0.563019
     33         17           0        0.485829   -3.000083   -0.687388
     34          1           0        4.435868   -0.589344    0.599372
     35          1           0        2.930862    1.071152    1.591211
     36          8           0        2.266548    2.654762   -0.304621
     37          1           0        1.656043    3.186636   -0.822366
     38          1           0       -2.067546    1.364942   -0.635284
     39          1           0       -2.143586   -1.542874   -0.711725
     40          1           0       -1.606339   -0.516311   -1.833564
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.547014   0.000000
     3  C    2.562062   1.525307   0.000000
     4  H    2.821457   2.188838   1.085346   0.000000
     5  H    3.490647   2.146079   1.084692   1.746796   0.000000
     6  H    2.872316   2.173426   1.087325   1.758944   1.751354
     7  C    2.558201   1.524001   2.519439   3.479931   2.722004
     8  H    2.755681   2.170856   3.471207   4.327953   3.730567
     9  H    2.914830   2.176149   2.772834   3.799528   3.046577
    10  H    3.479132   2.139520   2.759558   3.737581   2.516232
    11  C    1.511246   2.559932   3.035450   3.334160   4.052613
    12  O    2.398223   3.465967   3.548792   3.540054   4.615260
    13  N    1.477158   2.498817   3.086879   2.791358   4.023829
    14  H    2.062807   2.458136   2.845759   2.363786   3.617262
    15  H    2.053724   3.204610   4.021422   3.755132   4.906391
    16  Cu   2.968838   3.988066   3.923427   3.339080   4.942784
    17  H    7.204037   8.470465   8.382654   7.817585   9.409250
    18  H    7.379505   8.310739   7.780243   7.116840   8.683394
    19  H    7.278503   8.214828   7.706034   7.255970   8.627133
    20  C    7.451017   8.481293   8.056752   7.511460   9.007469
    21  C    6.782090   8.007095   7.857313   7.376897   8.885165
    22  H    7.366959   8.583024   8.493918   8.259603   9.516195
    23  C    7.478825   8.773137   8.742708   8.410104   9.789196
    24  H    7.337100   8.729134   8.886097   8.609870   9.957449
    25  O    5.817234   7.308841   7.707712   7.381572   8.787106
    26  C    5.237711   6.483283   6.421575   5.992335   7.473069
    27  H    8.512726   9.562519   9.135154   8.583648  10.077981
    28  N    4.769436   5.796238   5.494838   4.897702   6.490555
    29  C    4.829034   6.253285   6.524338   6.137018   7.598535
    30  O    3.947180   5.376226   5.775537   5.370545   6.828400
    31  H    5.792166   7.319579   7.886932   7.592137   8.952616
    32  H    8.539886   9.822325   9.741370   9.366015  10.776528
    33  Cl   4.383543   4.779087   4.242399   3.229619   4.949376
    34  H    2.090610   1.088014   2.134638   2.492613   2.464365
    35  H    1.084296   2.145541   3.470890   3.829171   4.274858
    36  O    2.368152   3.036412   3.608393   4.199981   4.459617
    37  H    3.209877   3.894935   4.231411   4.764306   5.081900
    38  H    4.993666   6.210394   6.162595   5.900487   7.214101
    39  H    5.434441   6.413180   6.066312   5.332748   7.012602
    40  H    5.079034   5.925450   5.398865   4.828608   6.339118
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.805722   0.000000
     8  H    3.796552   1.085657   0.000000
     9  H    2.621675   1.083771   1.758588   0.000000
    10  H    3.167959   1.085097   1.755509   1.753954   0.000000
    11  C    2.773229   3.202806   3.513529   3.017872   4.200123
    12  O    3.166142   4.313616   4.707233   4.087431   5.245525
    13  N    3.565858   3.844240   4.057934   4.307146   4.603691
    14  H    3.569226   3.928558   4.245142   4.543100   4.481663
    15  H    4.530085   4.399390   4.379625   4.932438   5.184285
    16  Cu   3.989499   5.311363   5.706696   5.455182   6.094027
    17  H    8.133367   9.585707   9.840481   9.475552  10.494826
    18  H    7.415517   9.482101   9.994775   9.295124  10.245313
    19  H    7.127774   9.169923   9.681594   8.792655   9.980127
    20  C    7.603610   9.541116   9.995804   9.269063  10.370841
    21  C    7.488678   9.036455   9.340111   8.822557   9.951496
    22  H    7.908154   9.314880   9.575735   8.877209  10.280153
    23  C    8.273616   9.621461   9.838942   9.295428  10.596652
    24  H    8.477566   9.521223   9.619717   9.234567  10.539457
    25  O    7.562120   8.223005   8.201433   8.177853   9.236477
    26  C    6.105391   7.518160   7.810744   7.351264   8.440634
    27  H    8.665468  10.608372  11.049394  10.315013  11.445279
    28  N    5.262474   6.998958   7.440258   6.922501   7.808101
    29  C    6.396606   7.279955   7.380018   7.260938   8.250900
    30  O    5.822626   6.481237   6.542123   6.614155   7.419837
    31  H    7.843010   8.200684   8.064127   8.243619   9.217344
    32  H    9.263716  10.692167  10.921662  10.359320  11.658208
    33  Cl   4.583712   6.277171   6.847100   6.605299   6.753462
    34  H    3.052286   2.115717   2.479260   3.038668   2.404446
    35  H    3.798760   2.667250   2.415337   3.103047   3.636054
    36  O    3.153146   3.031229   3.232721   2.496372   4.049425
    37  H    3.579552   3.880984   4.130317   3.190054   4.844423
    38  H    5.700486   7.075294   7.374817   6.771793   8.025058
    39  H    5.945927   7.713987   8.157475   7.726950   8.473849
    40  H    5.015986   7.066658   7.624034   6.882268   7.821277
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214020   0.000000
    13  N    2.409755   2.651404   0.000000
    14  H    3.179527   3.432979   1.008207   0.000000
    15  H    3.007666   3.260704   1.009058   1.608098   0.000000
    16  Cu   2.832531   2.113381   2.028809   2.525530   2.521387
    17  H    6.490831   5.395652   6.417440   7.026255   6.412283
    18  H    6.596957   5.394635   6.635352   7.035206   6.974199
    19  H    6.194792   4.996393   6.870081   7.418676   7.285371
    20  C    6.509598   5.301388   6.853166   7.384982   7.152451
    21  C    5.888518   4.747783   6.176106   6.837033   6.298610
    22  H    6.152978   5.118715   7.173345   7.972977   7.350447
    23  C    6.419742   5.366452   7.092754   7.870971   7.159167
    24  H    6.341289   5.408285   6.984091   7.828043   6.917244
    25  O    5.218335   4.470950   5.247738   6.083814   4.947783
    26  C    4.385529   3.266646   4.675135   5.385190   4.841492
    27  H    7.552055   6.349223   7.903290   8.437003   8.159209
    28  N    4.124388   2.985529   4.023305   4.522739   4.390115
    29  C    4.254463   3.404575   4.167186   4.963699   4.024957
    30  O    3.711505   3.078760   3.119063   3.898158   2.860788
    31  H    5.383514   4.817316   5.208849   6.045454   4.736157
    32  H    7.492045   6.419066   8.098710   8.844117   8.149894
    33  Cl   4.680557   4.127431   3.210403   2.892486   3.742172
    34  H    3.426472   4.263216   2.577860   2.215901   3.096648
    35  H    2.096148   3.090578   2.105536   2.725350   2.189672
    36  O    1.300307   2.205042   3.590056   4.313678   4.089357
    37  H    1.867766   2.292533   4.271615   5.033745   4.779432
    38  H    3.889175   2.782825   4.743714   5.533998   5.006020
    39  H    4.981209   3.900921   4.474003   4.830756   4.757646
    40  H    4.283648   3.107326   4.510057   4.941643   5.042270
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.634727   0.000000
    18  H    4.608512   2.472352   0.000000
    19  H    4.942451   3.049271   1.762447   0.000000
    20  C    4.873270   2.132904   1.084293   1.087668   0.000000
    21  C    4.348448   1.087971   2.191610   2.172446   1.526717
    22  H    5.575660   3.048597   3.752928   2.561937   2.718254
    23  C    5.449554   2.144930   3.456763   2.779097   2.488607
    24  H    5.553402   2.523402   4.328604   3.777384   3.454323
    25  O    4.164325   2.753604   4.785062   4.821239   4.348896
    26  C    2.924955   2.146777   2.853049   2.783693   2.538381
    27  H    5.927304   2.478401   1.745373   1.752019   1.084656
    28  N    2.016092   2.965580   2.640928   3.032970   2.862828
    29  C    2.883088   2.684690   4.132970   4.272792   3.890379
    30  O    2.211611   3.684567   4.840203   5.138914   4.799899
    31  H    4.459632   3.580462   5.647389   5.764063   5.277839
    32  H    6.391824   2.461022   3.685555   3.119790   2.708956
    33  Cl   2.288025   5.695694   5.012860   5.875230   5.699970
    34  H    4.342468   8.908885   8.823515   8.910161   9.075638
    35  H    3.739289   7.650327   8.114782   7.974859   8.105679
    36  O    4.103590   7.356008   7.494915   6.833528   7.275775
    37  H    4.382176   7.101559   7.188073   6.327885   6.863904
    38  H    3.188056   3.013024   3.457586   2.808407   2.954867
    39  H    2.493740   2.764994   2.319490   3.295086   2.845855
    40  H    2.552687   3.478363   2.431259   2.547111   2.684268
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159551   0.000000
    23  C    1.527739   1.087687   0.000000
    24  H    2.185889   1.759166   1.081260   0.000000
    25  O    2.844365   3.642200   3.001421   2.349338   0.000000
    26  C    1.544786   2.805431   2.532344   2.785457   2.390644
    27  H    2.142905   2.968490   2.657990   3.671234   4.931917
    28  N    2.549692   4.022228   3.838957   4.233109   3.566085
    29  C    2.587215   3.731528   3.262386   2.991942   1.302953
    30  O    3.659481   4.860791   4.459768   4.182149   2.203684
    31  H    3.782382   4.546407   3.918336   3.159830   0.960792
    32  H    2.150383   1.754829   1.085093   1.753362   3.809251
    33  Cl   5.618966   7.217125   6.998592   7.289673   5.975080
    34  H    8.559954   9.321952   9.411443   9.329273   7.708758
    35  H    7.275352   7.754197   7.836666   7.549840   5.904841
    36  O    6.655758   6.521209   6.943085   6.815221   5.933237
    37  H    6.303429   5.908896   6.447855   6.370803   5.816977
    38  H    2.154020   2.450280   2.598032   2.827401   2.811189
    39  H    2.681157   4.528280   4.154520   4.588998   3.860595
    40  H    2.855624   4.023543   4.055359   4.632975   4.374876
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471070   0.000000
    28  N    1.473707   3.917327   0.000000
    29  C    1.518563   4.699283   2.386570   0.000000
    30  O    2.389824   5.688492   2.621847   1.210216   0.000000
    31  H    3.224828   5.857228   4.236772   1.865390   2.285669
    32  H    3.471554   2.422220   4.660354   4.193205   5.393285
    33  Cl   4.558752   6.671412   3.199235   4.729038   4.076848
    34  H    7.038168  10.154821   6.285179   6.665228   5.659467
    35  H    5.744286   9.138038   5.491231   5.098926   4.186959
    36  O    5.236419   8.273609   5.178564   5.143427   4.745361
    37  H    4.997859   7.815488   5.087790   5.095725   4.923581
    38  H    1.088575   3.870288   2.063861   2.082944   2.860582
    39  H    2.061436   3.792839   1.010493   2.784740   2.976921
    40  H    2.049615   3.757095   1.008098   3.256651   3.548668
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.676175   0.000000
    33  Cl   6.262814   7.768560   0.000000
    34  H    7.624191  10.447649   4.803147   0.000000
    35  H    5.724887   8.907565   5.267367   2.450721   0.000000
    36  O    6.082970   8.014675   5.940938   4.005917   2.557990
    37  H    6.080862   7.495316   6.297866   4.899672   3.453374
    38  H    3.613551   3.638284   5.057260   6.902029   5.479751
    39  H    4.493049   4.815502   3.006306   6.776239   6.155215
    40  H    5.111782   4.821592   3.443836   6.514044   5.902145
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961075   0.000000
    38  H    4.534021   4.149540   0.000000
    39  H    6.102062   6.067758   2.909813   0.000000
    40  H    5.233796   5.037606   2.277652   1.612758   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.83D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.651351   -0.745503    0.601559
      2          6           0       -3.974715   -0.245871   -0.024801
      3          6           0       -3.757849    0.660345   -1.232403
      4          1           0       -3.135849    1.520895   -1.007580
      5          1           0       -4.714493    1.037223   -1.577881
      6          1           0       -3.301886    0.120405   -2.058744
      7          6           0       -4.941599   -1.379313   -0.345776
      8          1           0       -5.086359   -2.032364    0.509338
      9          1           0       -4.599774   -1.981058   -1.179814
     10          1           0       -5.905450   -0.957323   -0.611015
     11          6           0       -1.739607   -1.441573   -0.382348
     12          8           0       -0.661045   -0.993207   -0.713278
     13          7           0       -1.887266    0.365178    1.205345
     14          1           0       -2.440103    1.207947    1.229714
     15          1           0       -1.671598    0.151748    2.167703
     16         29           0       -0.138012    0.800486    0.274386
     17          1           0        4.470119    0.307957    0.331323
     18          1           0        3.947517    1.636346   -1.687289
     19          1           0        3.802016    0.160889   -2.640218
     20          6           0        4.280651    0.607968   -1.771859
     21          6           0        4.017543   -0.211379   -0.510785
     22          1           0        4.269798   -2.099343   -1.528440
     23          6           0        4.672572   -1.583515   -0.659671
     24          1           0        4.526969   -2.211798    0.208190
     25          8           0        2.989705   -1.471221    1.823044
     26          6           0        2.504511   -0.347382   -0.230428
     27          1           0        5.347946    0.631980   -1.963650
     28          7           0        1.693724    0.836295   -0.567095
     29          6           0        2.140294   -0.704483    1.199907
     30          8           0        1.112646   -0.322065    1.712079
     31          1           0        2.665108   -1.674837    2.704122
     32          1           0        5.740051   -1.462818   -0.812466
     33         17           0       -0.516610    3.050362    0.101814
     34          1           0       -4.427914    0.343667    0.769447
     35          1           0       -2.897324   -1.475380    1.364760
     36          8           0       -2.197802   -2.569522   -0.839063
     37          1           0       -1.575984   -2.957984   -1.460437
     38          1           0        2.113855   -1.167062   -0.830851
     39          1           0        2.138403    1.681274   -0.236386
     40          1           0        1.623736    0.931443   -1.568249
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5200828      0.1982744      0.1714811
 Leave Link  202 at Wed Aug  4 16:23:32 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2170.4589137413 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2736
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     191
 GePol: Fraction of low-weight points (<1% of avg)   =       6.98%
 GePol: Cavity surface area                          =    365.626 Ang**2
 GePol: Cavity volume                                =    399.300 Ang**3
 Leave Link  301 at Wed Aug  4 16:23:32 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.14D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   603   604   604   604   604 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 16:23:33 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 16:23:34 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26755.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999072   -0.040924   -0.001740   -0.013315 Ang=  -4.94 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75501415999    
 Leave Link  401 at Wed Aug  4 16:23:40 2021, MaxMem=  4294967296 cpu:        95.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22457088.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for    340.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.60D-15 for   2313    834.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for    825.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.88D-11 for   2467   2274.
 E= -2905.04213794910    
 DIIS: error= 4.56D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.04213794910     IErMin= 1 ErrMin= 4.56D-03
 ErrMax= 4.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-01 BMatP= 1.69D-01
 IDIUse=3 WtCom= 9.54D-01 WtEn= 4.56D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.468 Goal=   None    Shift=    0.000
 GapD=    0.468 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=7.55D-03 MaxDP=1.89D+00              OVMax= 4.14D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.57D-03    CP:  8.65D-01
 E= -2905.10203633639     Delta-E=       -0.059898387295 Rises=F Damp=F
 DIIS: error= 1.12D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10203633639     IErMin= 2 ErrMin= 1.12D-03
 ErrMax= 1.12D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-03 BMatP= 1.69D-01
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02
 Coeff-Com: -0.971D-01 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.960D-01 0.110D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=8.67D-04 MaxDP=2.40D-01 DE=-5.99D-02 OVMax= 1.17D-02

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.12D-04    CP:  8.49D-01  1.08D+00
 E= -2905.10401946011     Delta-E=       -0.001983123714 Rises=F Damp=F
 DIIS: error= 8.04D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10401946011     IErMin= 3 ErrMin= 8.04D-04
 ErrMax= 8.04D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-03 BMatP= 4.90D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.04D-03
 Coeff-Com: -0.625D-01 0.530D+00 0.533D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.620D-01 0.526D+00 0.536D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=1.77D-04 MaxDP=4.48D-02 DE=-1.98D-03 OVMax= 5.82D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.34D-04    CP:  8.47D-01  1.08D+00  8.89D-01
 E= -2905.10461738759     Delta-E=       -0.000597927480 Rises=F Damp=F
 DIIS: error= 7.19D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10461738759     IErMin= 4 ErrMin= 7.19D-04
 ErrMax= 7.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-04 BMatP= 3.10D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.19D-03
 Coeff-Com: -0.247D-02-0.352D-01 0.193D+00 0.845D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.245D-02-0.350D-01 0.192D+00 0.846D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.11D-05 MaxDP=1.47D-02 DE=-5.98D-04 OVMax= 5.19D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.93D-05    CP:  8.46D-01  1.09D+00  9.81D-01  9.64D-01
 E= -2905.10480574931     Delta-E=       -0.000188361718 Rises=F Damp=F
 DIIS: error= 6.12D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10480574931     IErMin= 5 ErrMin= 6.12D-04
 ErrMax= 6.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 3.26D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.12D-03
 Coeff-Com:  0.411D-02-0.599D-01 0.330D-01 0.346D+00 0.677D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.408D-02-0.595D-01 0.327D-01 0.344D+00 0.679D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.300 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=3.73D-03 DE=-1.88D-04 OVMax= 3.55D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.25D-05    CP:  8.46D-01  1.09D+00  9.81D-01  9.97D-01  9.48D-01
 E= -2905.10490245599     Delta-E=       -0.000096706684 Rises=F Damp=F
 DIIS: error= 5.86D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10490245599     IErMin= 6 ErrMin= 5.86D-04
 ErrMax= 5.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-05 BMatP= 1.04D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.86D-03
 Coeff-Com:  0.136D-02 0.883D-02-0.834D-01-0.328D+00 0.119D+00 0.128D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.135D-02 0.877D-02-0.830D-01-0.326D+00 0.118D+00 0.128D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.30D-05 MaxDP=7.14D-03 DE=-9.67D-05 OVMax= 7.48D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.24D-05    CP:  8.46D-01  1.09D+00  9.92D-01  1.08D+00  1.05D+00
                    CP:  1.61D+00
 E= -2905.10506520580     Delta-E=       -0.000162749808 Rises=F Damp=F
 DIIS: error= 4.87D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10506520580     IErMin= 7 ErrMin= 4.87D-04
 ErrMax= 4.87D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-05 BMatP= 6.88D-05
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03
 Coeff-Com: -0.323D-02 0.714D-01-0.102D+00-0.624D+00-0.682D+00 0.110D+01
 Coeff-Com:  0.123D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.321D-02 0.710D-01-0.101D+00-0.621D+00-0.679D+00 0.110D+01
 Coeff:      0.123D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.29D-05 MaxDP=4.44D-03 DE=-1.63D-04 OVMax= 1.28D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.03D-05    CP:  8.46D-01  1.09D+00  1.01D+00  1.12D+00  1.34D+00
                    CP:  2.63D+00  1.99D+00
 E= -2905.10528074579     Delta-E=       -0.000215539986 Rises=F Damp=F
 DIIS: error= 3.45D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10528074579     IErMin= 8 ErrMin= 3.45D-04
 ErrMax= 3.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-05 BMatP= 5.65D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.45D-03
 Coeff-Com: -0.404D-02 0.484D-01 0.521D-02-0.129D+00-0.598D+00-0.444D+00
 Coeff-Com:  0.787D+00 0.133D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.403D-02 0.482D-01 0.519D-02-0.129D+00-0.596D+00-0.443D+00
 Coeff:      0.784D+00 0.133D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.62D-05 MaxDP=6.86D-03 DE=-2.16D-04 OVMax= 1.66D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.69D-05    CP:  8.46D-01  1.09D+00  1.01D+00  1.18D+00  1.64D+00
                    CP:  3.00D+00  3.00D+00  2.37D+00
 E= -2905.10544708518     Delta-E=       -0.000166339392 Rises=F Damp=F
 DIIS: error= 1.49D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10544708518     IErMin= 9 ErrMin= 1.49D-04
 ErrMax= 1.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-06 BMatP= 2.95D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.49D-03
 Coeff-Com: -0.218D-03-0.121D-01 0.411D-01 0.211D+00 0.919D-01-0.652D+00
 Coeff-Com: -0.186D+00 0.433D+00 0.107D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.218D-03-0.121D-01 0.410D-01 0.210D+00 0.918D-01-0.651D+00
 Coeff:     -0.186D+00 0.433D+00 0.107D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.15D-05 MaxDP=6.56D-03 DE=-1.66D-04 OVMax= 8.19D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.83D-05    CP:  8.46D-01  1.09D+00  1.03D+00  1.21D+00  1.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.53D+00
 E= -2905.10548479930     Delta-E=       -0.000037714126 Rises=F Damp=F
 DIIS: error= 5.37D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10548479930     IErMin=10 ErrMin= 5.37D-05
 ErrMax= 5.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 8.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.791D-03-0.125D-01 0.541D-02 0.527D-01 0.168D+00-0.106D+00
 Coeff-Com: -0.629D-01-0.330D+00 0.156D+00 0.113D+01
 Coeff:      0.791D-03-0.125D-01 0.541D-02 0.527D-01 0.168D+00-0.106D+00
 Coeff:     -0.629D-01-0.330D+00 0.156D+00 0.113D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=3.14D-03 DE=-3.77D-05 OVMax= 3.56D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.82D-06    CP:  8.45D-01  1.09D+00  1.03D+00  1.23D+00  1.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.83D+00  1.48D+00
 E= -2905.10549206296     Delta-E=       -0.000007263658 Rises=F Damp=F
 DIIS: error= 3.08D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10549206296     IErMin=11 ErrMin= 3.08D-05
 ErrMax= 3.08D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-07 BMatP= 3.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-04 0.252D-02-0.513D-02-0.380D-01-0.191D-01 0.388D-01
 Coeff-Com:  0.115D+00-0.113D+00-0.207D+00 0.219D+00 0.101D+01
 Coeff:     -0.137D-04 0.252D-02-0.513D-02-0.380D-01-0.191D-01 0.388D-01
 Coeff:      0.115D+00-0.113D+00-0.207D+00 0.219D+00 0.101D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=2.59D-03 DE=-7.26D-06 OVMax= 1.48D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.72D-06    CP:  8.45D-01  1.09D+00  1.04D+00  1.25D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00  1.73D+00
                    CP:  1.20D+00
 E= -2905.10549325006     Delta-E=       -0.000001187094 Rises=F Damp=F
 DIIS: error= 2.44D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10549325006     IErMin=12 ErrMin= 2.44D-05
 ErrMax= 2.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 5.98D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-03 0.246D-02-0.186D-02-0.166D-01-0.311D-01 0.233D-01
 Coeff-Com:  0.413D-01 0.171D-01-0.796D-01-0.960D-01 0.310D+00 0.831D+00
 Coeff:     -0.118D-03 0.246D-02-0.186D-02-0.166D-01-0.311D-01 0.233D-01
 Coeff:      0.413D-01 0.171D-01-0.796D-01-0.960D-01 0.310D+00 0.831D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=2.36D-04 DE=-1.19D-06 OVMax= 3.46D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  8.45D-01  1.09D+00  1.04D+00  1.25D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.75D+00
                    CP:  1.25D+00  9.88D-01
 E= -2905.10549344882     Delta-E=       -0.000000198768 Rises=F Damp=F
 DIIS: error= 2.10D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10549344882     IErMin=13 ErrMin= 2.10D-05
 ErrMax= 2.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-08 BMatP= 1.68D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.152D-04-0.181D-03 0.945D-03 0.636D-02-0.823D-03-0.681D-02
 Coeff-Com: -0.163D-01 0.325D-01 0.382D-01-0.104D+00-0.213D+00 0.213D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.152D-04-0.181D-03 0.945D-03 0.636D-02-0.823D-03-0.681D-02
 Coeff:     -0.163D-01 0.325D-01 0.382D-01-0.104D+00-0.213D+00 0.213D+00
 Coeff:      0.105D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.92D-06 MaxDP=5.44D-04 DE=-1.99D-07 OVMax= 3.09D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.77D-07    CP:  8.45D-01  1.09D+00  1.04D+00  1.25D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.78D+00
                    CP:  1.30D+00  1.25D+00  1.34D+00
 E= -2905.10549361157     Delta-E=       -0.000000162749 Rises=F Damp=F
 DIIS: error= 1.75D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10549361157     IErMin=14 ErrMin= 1.75D-05
 ErrMax= 1.75D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-08 BMatP= 9.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.873D-04-0.182D-02 0.167D-02 0.125D-01 0.232D-01-0.252D-01
 Coeff-Com: -0.212D-01-0.132D-01 0.634D-01 0.433D-01-0.217D+00-0.444D+00
 Coeff-Com:  0.106D+00 0.147D+01
 Coeff:      0.873D-04-0.182D-02 0.167D-02 0.125D-01 0.232D-01-0.252D-01
 Coeff:     -0.212D-01-0.132D-01 0.634D-01 0.433D-01-0.217D+00-0.444D+00
 Coeff:      0.106D+00 0.147D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.68D-06 MaxDP=3.56D-04 DE=-1.63D-07 OVMax= 4.19D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.48D-07    CP:  8.45D-01  1.09D+00  1.04D+00  1.25D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.80D+00
                    CP:  1.33D+00  1.49D+00  1.88D+00  1.74D+00
 E= -2905.10549378871     Delta-E=       -0.000000177136 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10549378871     IErMin=15 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-08 BMatP= 5.78D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.763D-04-0.111D-02 0.281D-03 0.309D-02 0.147D-01-0.490D-02
 Coeff-Com: -0.762D-02-0.358D-01 0.704D-02 0.128D+00 0.514D-01-0.430D+00
 Coeff-Com: -0.778D+00 0.778D+00 0.127D+01
 Coeff:      0.763D-04-0.111D-02 0.281D-03 0.309D-02 0.147D-01-0.490D-02
 Coeff:     -0.762D-02-0.358D-01 0.704D-02 0.128D+00 0.514D-01-0.430D+00
 Coeff:     -0.778D+00 0.778D+00 0.127D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.46D-06 MaxDP=2.70D-04 DE=-1.77D-07 OVMax= 4.93D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.90D-07    CP:  8.45D-01  1.09D+00  1.04D+00  1.25D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.79D+00
                    CP:  1.33D+00  1.57D+00  2.29D+00  2.77D+00  2.19D+00
 E= -2905.10549393511     Delta-E=       -0.000000146405 Rises=F Damp=F
 DIIS: error= 7.71D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10549393511     IErMin=16 ErrMin= 7.71D-06
 ErrMax= 7.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 3.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.743D-05 0.646D-03-0.135D-02-0.745D-02-0.114D-01 0.281D-01
 Coeff-Com: -0.209D-02-0.418D-02-0.503D-01 0.457D-01 0.188D+00 0.871D-01
 Coeff-Com: -0.457D+00-0.678D+00 0.600D+00 0.126D+01
 Coeff:     -0.743D-05 0.646D-03-0.135D-02-0.745D-02-0.114D-01 0.281D-01
 Coeff:     -0.209D-02-0.418D-02-0.503D-01 0.457D-01 0.188D+00 0.871D-01
 Coeff:     -0.457D+00-0.678D+00 0.600D+00 0.126D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=1.57D-04 DE=-1.46D-07 OVMax= 4.75D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.26D-07    CP:  8.45D-01  1.09D+00  1.04D+00  1.25D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.79D+00
                    CP:  1.30D+00  1.49D+00  2.45D+00  3.00D+00  3.00D+00
                    CP:  1.97D+00
 E= -2905.10549401313     Delta-E=       -0.000000078015 Rises=F Damp=F
 DIIS: error= 3.34D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10549401313     IErMin=17 ErrMin= 3.34D-06
 ErrMax= 3.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-09 BMatP= 2.33D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-04 0.719D-03-0.908D-03-0.496D-02-0.972D-02 0.164D-01
 Coeff-Com:  0.885D-03 0.111D-01-0.241D-01-0.297D-01 0.383D-01 0.160D+00
 Coeff-Com:  0.145D+00-0.441D+00-0.327D+00 0.363D+00 0.110D+01
 Coeff:     -0.321D-04 0.719D-03-0.908D-03-0.496D-02-0.972D-02 0.164D-01
 Coeff:      0.885D-03 0.111D-01-0.241D-01-0.297D-01 0.383D-01 0.160D+00
 Coeff:      0.145D+00-0.441D+00-0.327D+00 0.363D+00 0.110D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.25D-07 MaxDP=1.57D-04 DE=-7.80D-08 OVMax= 2.46D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.39D-07    CP:  8.45D-01  1.09D+00  1.04D+00  1.25D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.78D+00
                    CP:  1.29D+00  1.41D+00  2.53D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00  1.65D+00
 E= -2905.10549402840     Delta-E=       -0.000000015275 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10549402840     IErMin=18 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-10 BMatP= 4.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.871D-05 0.766D-04 0.494D-04 0.193D-03 0.691D-04-0.293D-02
 Coeff-Com:  0.201D-02 0.352D-02 0.532D-02-0.182D-01-0.301D-01 0.197D-01
 Coeff-Com:  0.129D+00 0.333D-01-0.225D+00-0.174D+00 0.357D+00 0.901D+00
 Coeff:     -0.871D-05 0.766D-04 0.494D-04 0.193D-03 0.691D-04-0.293D-02
 Coeff:      0.201D-02 0.352D-02 0.532D-02-0.182D-01-0.301D-01 0.197D-01
 Coeff:      0.129D+00 0.333D-01-0.225D+00-0.174D+00 0.357D+00 0.901D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.56D-07 MaxDP=3.44D-05 DE=-1.53D-08 OVMax= 7.75D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  8.45D-01  1.09D+00  1.04D+00  1.25D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.78D+00
                    CP:  1.29D+00  1.41D+00  2.55D+00  3.00D+00  3.00D+00
                    CP:  2.80D+00  1.86D+00  1.26D+00
 E= -2905.10549402978     Delta-E=       -0.000000001380 Rises=F Damp=F
 DIIS: error= 7.51D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10549402978     IErMin=19 ErrMin= 7.51D-07
 ErrMax= 7.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-10 BMatP= 9.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-05-0.716D-04 0.133D-03 0.628D-03 0.918D-03-0.228D-02
 Coeff-Com: -0.344D-05-0.665D-03 0.314D-02 0.218D-02-0.408D-02-0.115D-01
 Coeff-Com: -0.117D-01 0.339D-01 0.258D-01-0.297D-01-0.100D+00 0.123D-01
 Coeff-Com:  0.108D+01
 Coeff:      0.222D-05-0.716D-04 0.133D-03 0.628D-03 0.918D-03-0.228D-02
 Coeff:     -0.344D-05-0.665D-03 0.314D-02 0.218D-02-0.408D-02-0.115D-01
 Coeff:     -0.117D-01 0.339D-01 0.258D-01-0.297D-01-0.100D+00 0.123D-01
 Coeff:      0.108D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.12D-08 MaxDP=1.15D-05 DE=-1.38D-09 OVMax= 1.86D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.16D-08    CP:  8.45D-01  1.09D+00  1.04D+00  1.25D+00  1.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.78D+00
                    CP:  1.29D+00  1.41D+00  2.55D+00  3.00D+00  3.00D+00
                    CP:  2.83D+00  1.89D+00  1.31D+00  1.13D+00
 E= -2905.10549403020     Delta-E=       -0.000000000417 Rises=F Damp=F
 DIIS: error= 6.49D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10549403020     IErMin=20 ErrMin= 6.49D-07
 ErrMax= 6.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-10 BMatP= 1.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-05-0.173D-04-0.218D-04-0.953D-04-0.132D-03 0.110D-02
 Coeff-Com: -0.619D-03-0.757D-03-0.174D-02 0.427D-02 0.760D-02-0.468D-02
 Coeff-Com: -0.314D-01-0.627D-02 0.567D-01 0.420D-01-0.101D+00-0.230D+00
 Coeff-Com:  0.606D-01 0.121D+01
 Coeff:      0.234D-05-0.173D-04-0.218D-04-0.953D-04-0.132D-03 0.110D-02
 Coeff:     -0.619D-03-0.757D-03-0.174D-02 0.427D-02 0.760D-02-0.468D-02
 Coeff:     -0.314D-01-0.627D-02 0.567D-01 0.420D-01-0.101D+00-0.230D+00
 Coeff:      0.606D-01 0.121D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.06D-08 MaxDP=9.54D-06 DE=-4.17D-10 OVMax= 1.20D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10549403054     Delta-E=       -0.000000000341 Rises=F Damp=F
 DIIS: error= 5.50D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10549403054     IErMin=20 ErrMin= 5.50D-07
 ErrMax= 5.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-11 BMatP= 1.10D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.528D-04-0.124D-03-0.592D-03-0.733D-03 0.196D-02 0.217D-03
 Coeff-Com:  0.134D-03-0.311D-02-0.632D-03 0.621D-02 0.825D-02-0.763D-03
 Coeff-Com: -0.288D-01-0.543D-02 0.332D-01 0.591D-01-0.474D-01-0.859D+00
 Coeff-Com:  0.259D-01 0.181D+01
 Coeff:      0.528D-04-0.124D-03-0.592D-03-0.733D-03 0.196D-02 0.217D-03
 Coeff:      0.134D-03-0.311D-02-0.632D-03 0.621D-02 0.825D-02-0.763D-03
 Coeff:     -0.288D-01-0.543D-02 0.332D-01 0.591D-01-0.474D-01-0.859D+00
 Coeff:      0.259D-01 0.181D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.98D-08 MaxDP=1.34D-05 DE=-3.41D-10 OVMax= 1.88D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.98D-08    CP:  1.00D+00
 E= -2905.10549403083     Delta-E=       -0.000000000289 Rises=F Damp=F
 DIIS: error= 3.60D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10549403083     IErMin=20 ErrMin= 3.60D-07
 ErrMax= 3.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 7.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04 0.803D-04 0.212D-03-0.943D-03 0.590D-03 0.278D-03
 Coeff-Com:  0.115D-02-0.271D-02-0.417D-02 0.429D-02 0.210D-01-0.165D-02
 Coeff-Com: -0.410D-01-0.224D-01 0.900D-01 0.161D+00-0.266D+00-0.100D+01
 Coeff-Com:  0.525D+00 0.154D+01
 Coeff:      0.104D-04 0.803D-04 0.212D-03-0.943D-03 0.590D-03 0.278D-03
 Coeff:      0.115D-02-0.271D-02-0.417D-02 0.429D-02 0.210D-01-0.165D-02
 Coeff:     -0.410D-01-0.224D-01 0.900D-01 0.161D+00-0.266D+00-0.100D+01
 Coeff:      0.525D+00 0.154D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.27D-08 MaxDP=4.59D-06 DE=-2.89D-10 OVMax= 2.07D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.27D-08    CP:  1.00D+00  1.89D+00
 E= -2905.10549403110     Delta-E=       -0.000000000270 Rises=F Damp=F
 DIIS: error= 1.40D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10549403110     IErMin=20 ErrMin= 1.40D-07
 ErrMax= 1.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-12 BMatP= 3.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-05 0.572D-06-0.180D-03 0.544D-04 0.151D-03 0.475D-03
 Coeff-Com: -0.507D-03-0.137D-02 0.845D-03 0.494D-02 0.178D-02-0.799D-02
 Coeff-Com: -0.916D-02 0.401D-02 0.382D-01 0.192D+00-0.139D+00-0.518D+00
 Coeff-Com:  0.221D+00 0.121D+01
 Coeff:      0.271D-05 0.572D-06-0.180D-03 0.544D-04 0.151D-03 0.475D-03
 Coeff:     -0.507D-03-0.137D-02 0.845D-03 0.494D-02 0.178D-02-0.799D-02
 Coeff:     -0.916D-02 0.401D-02 0.382D-01 0.192D+00-0.139D+00-0.518D+00
 Coeff:      0.221D+00 0.121D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.31D-08 MaxDP=1.52D-05 DE=-2.70D-10 OVMax= 9.88D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.30D-08    CP:  1.00D+00  2.13D+00  1.74D+00
 E= -2905.10549403109     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 3.42D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.10549403110     IErMin=20 ErrMin= 3.42D-08
 ErrMax= 3.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 8.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.841D-05 0.146D-03-0.149D-03-0.610D-04-0.707D-04 0.508D-03
 Coeff-Com:  0.178D-03-0.134D-02-0.284D-02 0.312D-02 0.649D-02-0.108D-03
 Coeff-Com: -0.210D-01-0.222D-01 0.134D+00 0.177D+00-0.296D+00-0.279D+00
 Coeff-Com:  0.400D+00 0.902D+00
 Coeff:     -0.841D-05 0.146D-03-0.149D-03-0.610D-04-0.707D-04 0.508D-03
 Coeff:      0.178D-03-0.134D-02-0.284D-02 0.312D-02 0.649D-02-0.108D-03
 Coeff:     -0.210D-01-0.222D-01 0.134D+00 0.177D+00-0.296D+00-0.279D+00
 Coeff:      0.400D+00 0.902D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.12D-08 MaxDP=2.28D-06 DE= 1.09D-11 OVMax= 2.60D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.89D-09    CP:  1.00D+00  2.21D+00  1.88D+00  1.13D+00
 E= -2905.10549403097     Delta-E=        0.000000000116 Rises=F Damp=F
 DIIS: error= 8.19D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10549403110     IErMin=20 ErrMin= 8.19D-09
 ErrMax= 8.19D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 2.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-04-0.156D-04-0.515D-04-0.107D-03 0.226D-03 0.467D-03
 Coeff-Com: -0.440D-03-0.222D-02-0.216D-03 0.382D-02 0.297D-02-0.577D-02
 Coeff-Com: -0.139D-01-0.111D-01 0.606D-01 0.513D-01-0.983D-01-0.178D+00
 Coeff-Com:  0.167D+00 0.102D+01
 Coeff:      0.384D-04-0.156D-04-0.515D-04-0.107D-03 0.226D-03 0.467D-03
 Coeff:     -0.440D-03-0.222D-02-0.216D-03 0.382D-02 0.297D-02-0.577D-02
 Coeff:     -0.139D-01-0.111D-01 0.606D-01 0.513D-01-0.983D-01-0.178D+00
 Coeff:      0.167D+00 0.102D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.43D-09 MaxDP=1.78D-06 DE= 1.16D-10 OVMax= 6.40D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.00D-09    CP:  1.00D+00  2.25D+00  1.88D+00  1.07D+00  1.14D+00
 E= -2905.10549403101     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 3.94D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10549403110     IErMin=20 ErrMin= 3.94D-09
 ErrMax= 3.94D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-14 BMatP= 3.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.849D-05-0.101D-04-0.222D-04 0.398D-05 0.114D-03 0.108D-03
 Coeff-Com: -0.205D-03-0.551D-03 0.139D-03 0.838D-03 0.115D-02-0.108D-02
 Coeff-Com: -0.190D-01-0.472D-02 0.457D-01 0.944D-02-0.850D-01-0.699D-01
 Coeff-Com:  0.193D+00 0.930D+00
 Coeff:      0.849D-05-0.101D-04-0.222D-04 0.398D-05 0.114D-03 0.108D-03
 Coeff:     -0.205D-03-0.551D-03 0.139D-03 0.838D-03 0.115D-02-0.108D-02
 Coeff:     -0.190D-01-0.472D-02 0.457D-01 0.944D-02-0.850D-01-0.699D-01
 Coeff:      0.193D+00 0.930D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.37D-09 MaxDP=6.00D-07 DE=-3.55D-11 OVMax= 1.02D-07

 Error on total polarization charges =  0.01676
 SCF Done:  E(UBHandHLYP) =  -2905.10549403     A.U. after   26 cycles
            NFock= 26  Conv=0.24D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900713998601D+03 PE=-1.121492445957D+04 EE= 3.238646053195D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Aug  4 16:36:28 2021, MaxMem=  4294967296 cpu:     12239.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.14814086D+03


 **** Warning!!: The largest beta MO coefficient is  0.14871838D+03

 Leave Link  801 at Wed Aug  4 16:36:29 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 16:36:31 2021, MaxMem=  4294967296 cpu:        34.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 16:36:31 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     254
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 16:51:13 2021, MaxMem=  4294967296 cpu:     14041.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.53D+02 2.81D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.23D+01 5.23D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.73D-01 2.07D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.72D-03 7.12D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.48D-05 7.28D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.71D-07 4.93D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.14D-09 5.00D-06.
     34 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.07D-11 3.81D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.55D-13 3.77D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D-14 6.76D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.01D-16 1.07D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   869 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 18:13:17 2021, MaxMem=  4294967296 cpu:     78736.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     254
 Leave Link  701 at Wed Aug  4 18:13:36 2021, MaxMem=  4294967296 cpu:       295.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 18:13:36 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 18:23:35 2021, MaxMem=  4294967296 cpu:      9585.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 3.39506359D-01-3.64058532D+00 5.92616112D-01
 Polarizability= 2.34686569D+02-3.93733655D+00 2.19796692D+02
                -7.55293600D+00-2.60328296D+00 1.95907548D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000210641   -0.000186300   -0.000613463
      2        6          -0.000046937    0.000134995   -0.000196393
      3        6           0.000177117   -0.000022890   -0.000025033
      4        1          -0.000530183   -0.000008967    0.000379438
      5        1           0.000069250    0.000167730   -0.000028475
      6        1           0.000102527    0.000138702   -0.000063094
      7        6          -0.000017647    0.000061282    0.000085702
      8        1           0.000054141    0.000076444    0.000067086
      9        1          -0.000037761   -0.000000184    0.000023549
     10        1          -0.000003655    0.000049625    0.000014915
     11        6          -0.000981846   -0.000318558   -0.000129588
     12        8           0.001562285    0.000740482    0.000015076
     13        7          -0.000584588   -0.000705285    0.000251180
     14        1           0.000561347    0.000104628   -0.000171988
     15        1          -0.000276774    0.000548489   -0.000060835
     16       29           0.000106090   -0.000311420    0.000451411
     17        1          -0.000084367    0.000076654   -0.000017817
     18        1           0.000013313   -0.000032671   -0.000115641
     19        1           0.000049241    0.000001132    0.000059262
     20        6           0.000024188   -0.000049590    0.000020719
     21        6          -0.000030453    0.000041421   -0.000144593
     22        1          -0.000024561   -0.000022200    0.000094306
     23        6           0.000004436   -0.000091437    0.000045515
     24        1           0.000012385   -0.000024015    0.000085417
     25        8           0.000062233   -0.000080104   -0.000073071
     26        6          -0.000061059   -0.000113412   -0.000019273
     27        1           0.000016636   -0.000004643   -0.000023764
     28        7          -0.000319299   -0.000140084   -0.000059038
     29        6          -0.000129112    0.000103006    0.000032620
     30        8           0.000426135   -0.000179333   -0.000291488
     31        1           0.000008640    0.000016148   -0.000047620
     32        1          -0.000000840   -0.000022598    0.000032211
     33       17          -0.000389574   -0.000142894    0.000310593
     34        1           0.000100542   -0.000018252   -0.000009759
     35        1          -0.000027767   -0.000172133    0.000168128
     36        8           0.000038269   -0.000016443    0.000153450
     37        1           0.000057617    0.000034034   -0.000008669
     38        1           0.000034459   -0.000008639    0.000057958
     39        1          -0.000086460    0.000320263   -0.000168743
     40        1          -0.000058610    0.000057017   -0.000080190
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001562285 RMS     0.000261320
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 18:23:35 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001077334 RMS     0.000232869
 Search for a local minimum.
 Step number   4 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23287D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.31D-04 DEPred=-4.34D-04 R=-7.63D-01
 Trust test=-7.63D-01 RLast= 9.98D-01 DXMaxT set to 2.52D-01
 ITU= -1  1  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.81639.
 Iteration  1 RMS(Cart)=  0.12134658 RMS(Int)=  0.01090975
 Iteration  2 RMS(Cart)=  0.01826006 RMS(Int)=  0.00041128
 Iteration  3 RMS(Cart)=  0.00041185 RMS(Int)=  0.00015361
 Iteration  4 RMS(Cart)=  0.00000040 RMS(Int)=  0.00015361
 ITry= 1 IFail=0 DXMaxC= 1.05D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92343  -0.00034  -0.00023   0.00000  -0.00023   2.92320
    R2        2.85584  -0.00035  -0.00412   0.00000  -0.00439   2.85145
    R3        2.79142   0.00017  -0.00157   0.00000  -0.00163   2.78980
    R4        2.04902   0.00005  -0.00077   0.00000  -0.00077   2.04826
    R5        2.88241  -0.00031  -0.00075   0.00000  -0.00075   2.88166
    R6        2.87995   0.00015  -0.00044   0.00000  -0.00044   2.87950
    R7        2.05605   0.00004  -0.00009   0.00000  -0.00009   2.05596
    R8        2.05101   0.00033   0.00075   0.00000   0.00075   2.05176
    R9        2.04977   0.00003  -0.00026   0.00000  -0.00026   2.04951
   R10        2.05475   0.00009   0.00020   0.00000   0.00020   2.05495
   R11        2.05159   0.00009  -0.00015   0.00000  -0.00015   2.05144
   R12        2.04803   0.00001   0.00019   0.00000   0.00019   2.04822
   R13        2.05054  -0.00002  -0.00016   0.00000  -0.00016   2.05037
   R14        2.29416  -0.00108   0.00253   0.00000   0.00237   2.29654
   R15        2.45722   0.00003  -0.00390   0.00000  -0.00390   2.45332
   R16        3.99371   0.00079  -0.05244   0.00000  -0.05231   3.94140
   R17        1.90524   0.00024  -0.00023   0.00000  -0.00023   1.90501
   R18        1.90684   0.00000   0.00023   0.00000   0.00023   1.90707
   R19        3.83389  -0.00005   0.00955   0.00000   0.00975   3.84364
   R20        3.80986   0.00033   0.01568   0.00000   0.01568   3.82554
   R21        4.32374  -0.00002  -0.00477   0.00000  -0.00477   4.31897
   R22        2.05597  -0.00002  -0.00020   0.00000  -0.00020   2.05577
   R23        2.04902   0.00006   0.00005   0.00000   0.00005   2.04906
   R24        2.05539  -0.00003   0.00012   0.00000   0.00012   2.05551
   R25        2.88508   0.00005  -0.00008   0.00000  -0.00008   2.88500
   R26        2.04970  -0.00001   0.00006   0.00000   0.00006   2.04977
   R27        2.88701  -0.00013   0.00028   0.00000   0.00028   2.88729
   R28        2.91922   0.00002  -0.00085   0.00000  -0.00085   2.91837
   R29        2.05543  -0.00009  -0.00006   0.00000  -0.00006   2.05538
   R30        2.04328   0.00007  -0.00006   0.00000  -0.00006   2.04322
   R31        2.05053   0.00000   0.00006   0.00000   0.00006   2.05059
   R32        2.46222  -0.00014   0.00351   0.00000   0.00351   2.46574
   R33        1.81563  -0.00004  -0.00042   0.00000  -0.00042   1.81521
   R34        2.78490  -0.00059   0.00085   0.00000   0.00085   2.78575
   R35        2.86967  -0.00027   0.00257   0.00000   0.00257   2.87224
   R36        2.05711  -0.00002   0.00027   0.00000   0.00027   2.05738
   R37        1.90956  -0.00026  -0.00086   0.00000  -0.00086   1.90870
   R38        1.90503   0.00007   0.00032   0.00000   0.00032   1.90534
   R39        2.28698   0.00033  -0.00329   0.00000  -0.00329   2.28369
   R40        1.81617   0.00000   0.00042   0.00000   0.00042   1.81659
    A1        1.98367  -0.00039  -0.01039   0.00000  -0.01028   1.97338
    A2        1.94458   0.00053   0.00067   0.00000   0.00066   1.94524
    A3        1.88423   0.00001   0.00195   0.00000   0.00193   1.88616
    A4        1.87588  -0.00003  -0.00694   0.00000  -0.00699   1.86888
    A5        1.85988   0.00013   0.00948   0.00000   0.00943   1.86931
    A6        1.91322  -0.00027   0.00606   0.00000   0.00611   1.91933
    A7        1.97230  -0.00048  -0.00352   0.00000  -0.00352   1.96879
    A8        1.96903   0.00005  -0.00313   0.00000  -0.00313   1.96590
    A9        1.80879   0.00015   0.00199   0.00000   0.00198   1.81077
   A10        1.94478   0.00033   0.00142   0.00000   0.00142   1.94619
   A11        1.89151   0.00006   0.00204   0.00000   0.00204   1.89355
   A12        1.86760  -0.00010   0.00180   0.00000   0.00180   1.86940
   A13        1.96985  -0.00057  -0.00198   0.00000  -0.00198   1.96787
   A14        1.91049   0.00006   0.00221   0.00000   0.00221   1.91270
   A15        1.94580   0.00000  -0.00160   0.00000  -0.00160   1.94420
   A16        1.87122   0.00039   0.00211   0.00000   0.00211   1.87333
   A17        1.88686   0.00020   0.00018   0.00000   0.00018   1.88705
   A18        1.87583  -0.00005  -0.00076   0.00000  -0.00076   1.87507
   A19        1.94559   0.00010  -0.00078   0.00000  -0.00078   1.94481
   A20        1.95511  -0.00008  -0.00080   0.00000  -0.00080   1.95431
   A21        1.90265   0.00007   0.00119   0.00000   0.00119   1.90384
   A22        1.89043  -0.00003  -0.00018   0.00000  -0.00018   1.89025
   A23        1.88391  -0.00006   0.00071   0.00000   0.00071   1.88462
   A24        1.88386   0.00000  -0.00007   0.00000  -0.00007   1.88379
   A25        2.14522   0.00008  -0.00584   0.00000  -0.00591   2.13931
   A26        1.99943  -0.00025   0.00594   0.00000   0.00598   2.00541
   A27        2.13848   0.00017  -0.00006   0.00000  -0.00002   2.13846
   A28        1.98880   0.00022   0.01084   0.00000   0.01119   1.99999
   A29        1.93346  -0.00021  -0.00040   0.00000  -0.00054   1.93292
   A30        1.91915  -0.00017  -0.00080   0.00000  -0.00093   1.91822
   A31        2.00398   0.00009  -0.01036   0.00000  -0.01002   1.99396
   A32        1.84518   0.00018   0.00066   0.00000   0.00076   1.84594
   A33        1.88023   0.00018   0.02022   0.00000   0.02006   1.90029
   A34        1.87416  -0.00006  -0.00861   0.00000  -0.00860   1.86556
   A35        1.38875  -0.00036   0.00100   0.00000   0.00066   1.38941
   A36        1.61568   0.00048  -0.02792   0.00000  -0.02762   1.58806
   A37        2.43162   0.00025   0.22445   0.00000   0.22446   2.65609
   A38        1.67391   0.00029   0.00005   0.00000  -0.00174   1.67217
   A39        1.67236  -0.00032  -0.00663   0.00000  -0.00630   1.66607
   A40        1.89327  -0.00004   0.00012   0.00000   0.00012   1.89339
   A41        1.97319   0.00014   0.00036   0.00000   0.00036   1.97355
   A42        1.87037  -0.00006  -0.00008   0.00000  -0.00008   1.87029
   A43        1.94231  -0.00012  -0.00106   0.00000  -0.00106   1.94125
   A44        1.87648   0.00004  -0.00013   0.00000  -0.00013   1.87635
   A45        1.90447   0.00003   0.00080   0.00000   0.00080   1.90527
   A46        1.88754   0.00003   0.00096   0.00000   0.00096   1.88850
   A47        1.90266  -0.00018  -0.00102   0.00000  -0.00102   1.90164
   A48        1.88492   0.00009  -0.00011   0.00000  -0.00011   1.88481
   A49        1.90458   0.00023  -0.00072   0.00000  -0.00072   1.90386
   A50        1.94545  -0.00020   0.00043   0.00000   0.00043   1.94588
   A51        1.93752   0.00002   0.00045   0.00000   0.00045   1.93797
   A52        1.92305   0.00007   0.00040   0.00000   0.00040   1.92345
   A53        1.96701  -0.00008  -0.00019   0.00000  -0.00019   1.96682
   A54        1.91306  -0.00003   0.00011   0.00000   0.00011   1.91316
   A55        1.89195   0.00001   0.00006   0.00000   0.00006   1.89201
   A56        1.88029   0.00002  -0.00015   0.00000  -0.00015   1.88014
   A57        1.88613   0.00002  -0.00025   0.00000  -0.00025   1.88588
   A58        1.92095  -0.00002  -0.00293   0.00000  -0.00293   1.91802
   A59        2.01162   0.00014  -0.00219   0.00000  -0.00218   2.00944
   A60        2.01148   0.00065   0.00086   0.00000   0.00086   2.01234
   A61        1.89408  -0.00010  -0.00066   0.00000  -0.00066   1.89342
   A62        1.84637  -0.00089   0.00469   0.00000   0.00469   1.85106
   A63        1.85600   0.00025  -0.00027   0.00000  -0.00027   1.85573
   A64        1.83007  -0.00010  -0.00262   0.00000  -0.00262   1.82745
   A65        1.97169  -0.00102   0.01038   0.00000   0.01042   1.98211
   A66        1.85259   0.00027  -0.00416   0.00000  -0.00420   1.84839
   A67        1.93169   0.00048  -0.00415   0.00000  -0.00421   1.92748
   A68        1.93346   0.00013   0.00011   0.00000   0.00017   1.93363
   A69        1.91865   0.00042  -0.00412   0.00000  -0.00407   1.91458
   A70        1.85110  -0.00024   0.00143   0.00000   0.00136   1.85246
   A71        2.01805   0.00026  -0.00244   0.00000  -0.00244   2.01560
   A72        2.13781   0.00035  -0.00040   0.00000  -0.00040   2.13741
   A73        2.12701  -0.00061   0.00282   0.00000   0.00282   2.12983
   A74        1.92807   0.00011   0.00215   0.00000   0.00215   1.93021
   A75        3.00443   0.00012  -0.02692   0.00000  -0.02696   2.97747
   A76        3.29745   0.00012  -0.04441   0.00000  -0.04445   3.25300
    D1       -0.95879  -0.00008   0.02114   0.00000   0.02115  -0.93764
    D2        1.26706   0.00001   0.01744   0.00000   0.01745   1.28451
    D3       -3.00243   0.00000   0.01925   0.00000   0.01926  -2.98317
    D4        1.16362   0.00000   0.00513   0.00000   0.00511   1.16872
    D5       -2.89371   0.00009   0.00143   0.00000   0.00141  -2.89231
    D6       -0.88002   0.00007   0.00324   0.00000   0.00322  -0.87680
    D7       -3.01791  -0.00001   0.01430   0.00000   0.01431  -3.00360
    D8       -0.79206   0.00008   0.01060   0.00000   0.01061  -0.78145
    D9        1.22164   0.00007   0.01241   0.00000   0.01242   1.23406
   D10        1.98904   0.00027  -0.04994   0.00000  -0.04985   1.93920
   D11       -1.16319   0.00024  -0.04015   0.00000  -0.04017  -1.20337
   D12       -0.17118  -0.00013  -0.03898   0.00000  -0.03886  -0.21004
   D13        2.95977  -0.00016  -0.02919   0.00000  -0.02919   2.93058
   D14       -2.22101   0.00013  -0.04736   0.00000  -0.04724  -2.26825
   D15        0.90993   0.00010  -0.03757   0.00000  -0.03757   0.87237
   D16        0.16351   0.00029   0.08212   0.00000   0.08215   0.24566
   D17        2.19674   0.00028   0.08222   0.00000   0.08220   2.27893
   D18       -1.97100   0.00014   0.06331   0.00000   0.06339  -1.90760
   D19        2.34738   0.00012   0.06474   0.00000   0.06483   2.41221
   D20       -1.90258   0.00012   0.06483   0.00000   0.06488  -1.83770
   D21        0.21287  -0.00002   0.04593   0.00000   0.04607   0.25895
   D22       -1.92101   0.00012   0.07528   0.00000   0.07531  -1.84570
   D23        0.11222   0.00012   0.07537   0.00000   0.07536   0.18757
   D24        2.22767  -0.00002   0.05647   0.00000   0.05655   2.28422
   D25       -0.98362   0.00018   0.02061   0.00000   0.02061  -0.96302
   D26       -3.06610   0.00001   0.01772   0.00000   0.01772  -3.04838
   D27        1.14402   0.00003   0.01823   0.00000   0.01823   1.16225
   D28        3.06104   0.00023   0.02660   0.00000   0.02660   3.08764
   D29        0.97857   0.00006   0.02371   0.00000   0.02371   1.00228
   D30       -1.09450   0.00008   0.02422   0.00000   0.02422  -1.07028
   D31        1.01064   0.00013   0.02232   0.00000   0.02232   1.03296
   D32       -1.07184  -0.00004   0.01943   0.00000   0.01943  -1.05241
   D33        3.13828  -0.00002   0.01994   0.00000   0.01994  -3.12496
   D34        0.88821   0.00015   0.00424   0.00000   0.00424   0.89245
   D35       -1.23332   0.00017   0.00560   0.00000   0.00560  -1.22772
   D36        2.96612   0.00018   0.00541   0.00000   0.00541   2.97153
   D37        3.12848  -0.00019  -0.00196   0.00000  -0.00196   3.12653
   D38        1.00695  -0.00016  -0.00060   0.00000  -0.00060   1.00635
   D39       -1.07679  -0.00015  -0.00079   0.00000  -0.00079  -1.07758
   D40       -1.08989   0.00000   0.00241   0.00000   0.00241  -1.08747
   D41        3.07176   0.00003   0.00377   0.00000   0.00377   3.07553
   D42        0.98803   0.00004   0.00358   0.00000   0.00358   0.99160
   D43        0.04512   0.00023   0.01100   0.00000   0.01081   0.05594
   D44       -3.08498   0.00026   0.00045   0.00000   0.00038  -3.08461
   D45        3.13668  -0.00001  -0.00736   0.00000  -0.00730   3.12939
   D46       -0.01551  -0.00004   0.00239   0.00000   0.00233  -0.01318
   D47        0.06606  -0.00017   0.01421   0.00000   0.01436   0.08042
   D48        3.05179  -0.00028   0.05862   0.00000   0.05881   3.11060
   D49       -1.45109  -0.00013   0.08918   0.00000   0.08817  -1.36292
   D50       -0.16018   0.00012  -0.03514   0.00000  -0.03527  -0.19544
   D51        2.26809   0.00035   0.19404   0.00000   0.19413   2.46222
   D52       -2.32320   0.00019  -0.04295   0.00000  -0.04303  -2.36623
   D53        0.10507   0.00042   0.18624   0.00000   0.18637   0.29144
   D54        1.97969  -0.00008  -0.04916   0.00000  -0.04929   1.93040
   D55       -1.87522   0.00015   0.18002   0.00000   0.18010  -1.69512
   D56       -1.18456  -0.00014  -0.10289   0.00000  -0.10297  -1.28753
   D57        2.99349   0.00022  -0.12760   0.00000  -0.12758   2.86591
   D58        0.92882   0.00002  -0.11361   0.00000  -0.11377   0.81505
   D59        2.89692  -0.00013  -0.09351   0.00000  -0.09356   2.80336
   D60        0.79179   0.00023  -0.11822   0.00000  -0.11817   0.67361
   D61       -1.27289   0.00004  -0.10423   0.00000  -0.10436  -1.37725
   D62        0.89152  -0.00035  -0.10949   0.00000  -0.10941   0.78210
   D63       -1.21362   0.00000  -0.13420   0.00000  -0.13403  -1.34765
   D64        3.00489  -0.00019  -0.12021   0.00000  -0.12021   2.88467
   D65       -1.05172  -0.00017  -0.07720   0.00000  -0.07712  -1.12883
   D66        3.10932   0.00011  -0.08075   0.00000  -0.08074   3.02858
   D67        1.10828   0.00000  -0.07815   0.00000  -0.07801   1.03027
   D68        2.78550  -0.00047  -0.29980   0.00000  -0.29984   2.48566
   D69        0.66335  -0.00019  -0.30335   0.00000  -0.30346   0.35989
   D70       -1.33769  -0.00030  -0.30075   0.00000  -0.30072  -1.63842
   D71       -0.95186  -0.00005   0.00047   0.00000   0.00047  -0.95139
   D72       -3.01938   0.00002   0.00155   0.00000   0.00155  -3.01783
   D73        1.11764  -0.00004   0.00119   0.00000   0.00119   1.11883
   D74       -3.08771  -0.00002   0.00085   0.00000   0.00085  -3.08686
   D75        1.12795   0.00006   0.00192   0.00000   0.00192   1.12988
   D76       -1.01821   0.00000   0.00156   0.00000   0.00156  -1.01665
   D77        1.12758  -0.00001   0.00114   0.00000   0.00114   1.12872
   D78       -0.93994   0.00006   0.00222   0.00000   0.00222  -0.93772
   D79       -3.08611   0.00000   0.00186   0.00000   0.00186  -3.08425
   D80       -3.09077  -0.00003  -0.00004   0.00000  -0.00004  -3.09082
   D81        1.07673  -0.00004  -0.00028   0.00000  -0.00028   1.07645
   D82       -1.02451   0.00001   0.00008   0.00000   0.00008  -1.02443
   D83       -1.03274   0.00003   0.00011   0.00000   0.00011  -1.03262
   D84        3.13476   0.00003  -0.00012   0.00000  -0.00012   3.13464
   D85        1.03352   0.00007   0.00024   0.00000   0.00024   1.03376
   D86        1.11816  -0.00005   0.00046   0.00000   0.00046   1.11862
   D87       -0.99753  -0.00005   0.00022   0.00000   0.00022  -0.99730
   D88       -3.09877   0.00000   0.00059   0.00000   0.00059  -3.09818
   D89        1.44308  -0.00034  -0.00691   0.00000  -0.00691   1.43616
   D90       -0.71626   0.00022  -0.01238   0.00000  -0.01238  -0.72864
   D91       -2.76162   0.00000  -0.00914   0.00000  -0.00914  -2.77076
   D92       -0.62799  -0.00031  -0.00827   0.00000  -0.00827  -0.63625
   D93       -2.78732   0.00025  -0.01374   0.00000  -0.01374  -2.80106
   D94        1.45050   0.00003  -0.01049   0.00000  -0.01049   1.44000
   D95       -2.75521  -0.00049  -0.00796   0.00000  -0.00796  -2.76317
   D96        1.36864   0.00007  -0.01343   0.00000  -0.01343   1.35521
   D97       -0.67673  -0.00015  -0.01019   0.00000  -0.01019  -0.68691
   D98       -3.10180   0.00008  -0.00039   0.00000  -0.00039  -3.10219
   D99        0.01313  -0.00001  -0.00127   0.00000  -0.00127   0.01186
   D100      -2.86342   0.00027  -0.00163   0.00000  -0.00163  -2.86506
   D101      -0.78757   0.00002   0.00010   0.00000   0.00011  -0.78745
   D102       1.25261   0.00006  -0.00058   0.00000  -0.00059   1.25201
   D103      -0.61936   0.00050   0.00179   0.00000   0.00179  -0.61757
   D104       1.45650   0.00025   0.00352   0.00000   0.00354   1.46004
   D105      -2.78651   0.00029   0.00284   0.00000   0.00283  -2.78368
   D106       1.32030   0.00012   0.00073   0.00000   0.00073   1.32103
   D107      -2.88703  -0.00013   0.00246   0.00000   0.00248  -2.88455
   D108      -0.84685  -0.00009   0.00178   0.00000   0.00177  -0.84508
   D109      -0.57493  -0.00010   0.05122   0.00000   0.05122  -0.52371
   D110       2.59314  -0.00002   0.05215   0.00000   0.05215   2.64529
   D111      -2.81908  -0.00003   0.04959   0.00000   0.04959  -2.76950
   D112       0.34899   0.00005   0.05052   0.00000   0.05052   0.39951
   D113       1.50621   0.00009   0.04909   0.00000   0.04909   1.55530
   D114      -1.60890   0.00016   0.05002   0.00000   0.05002  -1.55888
         Item               Value     Threshold  Converged?
 Maximum Force            0.001077     0.000450     NO 
 RMS     Force            0.000233     0.000300     YES
 Maximum Displacement     1.050063     0.001800     NO 
 RMS     Displacement     0.133044     0.001200     NO 
 Predicted change in Energy=-1.897425D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 18:23:35 2021, MaxMem=  4294967296 cpu:         4.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.738164    0.568919    0.696303
      2          6           0        3.998878    0.163445   -0.103110
      3          6           0        3.667476   -0.432917   -1.466883
      4          1           0        2.989665   -1.278603   -1.401854
      5          1           0        4.577504   -0.783912   -1.941129
      6          1           0        3.221468    0.308064   -2.126073
      7          6           0        5.009256    1.298044   -0.220093
      8          1           0        5.232852    1.731580    0.749713
      9          1           0        4.657829    2.088310   -0.873361
     10          1           0        5.933527    0.908667   -0.634045
     11          6           0        1.820455    1.487192   -0.072745
     12          8           0        0.726042    1.137143   -0.468499
     13          7           0        1.942767   -0.612201    1.085855
     14          1           0        2.476350   -1.458565    0.962590
     15          1           0        1.721621   -0.568319    2.069528
     16         29           0        0.178174   -0.795938    0.091127
     17          1           0       -4.447533   -0.367052    0.019884
     18          1           0       -3.781759   -1.039922   -2.265087
     19          1           0       -3.622689    0.651945   -2.733081
     20          6           0       -4.136672   -0.035142   -2.064583
     21          6           0       -3.964331    0.380362   -0.605684
     22          1           0       -4.214337    2.481239   -1.040641
     23          6           0       -4.648459    1.728776   -0.386167
     24          1           0       -4.567437    2.076322    0.634470
     25          8           0       -3.128507    0.890324    2.048489
     26          6           0       -2.473474    0.443818   -0.207824
     27          1           0       -5.190712   -0.011228   -2.319493
     28          7           0       -1.617586   -0.588504   -0.820122
     29          6           0       -2.196834    0.387725    1.285657
     30          8           0       -1.168801   -0.065815    1.730477
     31          1           0       -2.856968    0.845466    2.968787
     32          1           0       -5.702461    1.646623   -0.630759
     33         17           0        0.273828   -3.068535   -0.131719
     34          1           0        4.456076   -0.610333    0.510007
     35          1           0        3.059483    1.106898    1.580695
     36          8           0        2.288364    2.680531   -0.278746
     37          1           0        1.660842    3.207696   -0.781149
     38          1           0       -2.071449    1.403759   -0.527501
     39          1           0       -2.059205   -1.495566   -0.771225
     40          1           0       -1.493845   -0.389544   -1.800785
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546890   0.000000
     3  C    2.558646   1.524911   0.000000
     4  H    2.806929   2.187407   1.085745   0.000000
     5  H    3.488462   2.147232   1.084554   1.748362   0.000000
     6  H    2.875314   2.172018   1.087432   1.759470   1.750843
     7  C    2.555243   1.523766   2.520136   3.480577   2.735491
     8  H    2.752836   2.170034   3.471131   4.326931   3.741364
     9  H    2.908180   2.175456   2.773022   3.794493   3.065328
    10  H    3.477873   2.140121   2.761966   3.746999   2.532210
    11  C    1.508923   2.549265   3.006980   3.283779   4.031140
    12  O    2.393381   3.434101   3.480502   3.439617   4.548939
    13  N    1.476297   2.498571   3.085974   2.780069   4.016709
    14  H    2.061589   2.466724   2.893627   2.426206   3.647134
    15  H    2.052418   3.231367   4.038675   3.763367   4.928277
    16  Cu   2.963548   3.944099   3.838542   3.219695   4.846061
    17  H    7.277899   8.463947   8.250344   7.626544   9.245033
    18  H    7.339454   8.164591   7.516428   6.830397   8.369455
    19  H    7.226895   8.077355   7.478415   7.015868   8.362538
    20  C    7.433084   8.371020   7.837104   7.264302   8.747157
    21  C    6.830385   7.982000   7.723184   7.193338   8.723640
    22  H    7.416954   8.585338   8.414094   8.134158   9.421707
    23  C    7.555078   8.792429   8.660003   8.271450   9.687616
    24  H    7.459752   8.808228   8.861477   8.515394   9.921925
    25  O    6.029058   7.480465   7.764934   7.351268   8.837575
    26  C    5.290960   6.479267   6.329705   5.851352   7.363963
    27  H    8.502862   9.454704   8.909112   8.328678   9.806031
    28  N    4.755178   5.711759   5.326761   4.694828   6.298728
    29  C    4.973367   6.353410   6.529937   6.074466   7.594507
    30  O    4.091061   5.488124   5.809256   5.345577   6.856849
    31  H    6.045343   7.543496   7.992360   7.602453   9.057236
    32  H    8.612008   9.828234   9.634278   9.203509  10.644352
    33  Cl   4.470977   4.931785   4.499554   3.491829   5.197604
    34  H    2.092024   1.087969   2.135758   2.500433   2.460273
    35  H    1.083890   2.146571   3.468201   3.819828   4.275838
    36  O    2.368955   3.048348   3.606547   4.174678   4.472811
    37  H    3.210394   3.897898   4.213179   4.719949   5.077932
    38  H    5.032596   6.210262   6.098449   5.794345   7.140926
    39  H    5.424987   6.316571   5.865837   5.092725   6.776506
    40  H    5.006396   5.775630   5.172293   4.588184   6.085762
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.794460   0.000000
     8  H    3.787111   1.085575   0.000000
     9  H    2.608006   1.083873   1.758487   0.000000
    10  H    3.153116   1.085010   1.755824   1.753920   0.000000
    11  C    2.751243   3.197803   3.518610   3.008824   4.191314
    12  O    3.108388   4.293428   4.706244   4.065413   5.215123
    13  N    3.577491   3.841600   4.053512   4.301494   4.604048
    14  H    3.635384   3.925971   4.221451   4.550812   4.483872
    15  H    4.540997   4.419754   4.400022   4.933517   5.218328
    16  Cu   3.923828   5.274559   5.689627   5.414465   6.046126
    17  H    7.992151   9.605258   9.932107   9.472819  10.479575
    18  H    7.133133   9.323628   9.901185   9.107655  10.042116
    19  H    6.879622   9.013492   9.576852   8.607479   9.787397
    20  C    7.366396   9.424836   9.941305   9.125311  10.214995
    21  C    7.345237   9.028626   9.394204   8.793769   9.911988
    22  H    7.822535   9.335305   9.644519   8.882438  10.277035
    23  C    8.184219   9.668742   9.946384   9.325965  10.616612
    24  H    8.450703   9.646194   9.807028   9.347686  10.641560
    25  O    7.621560   8.457890   8.503344   8.402346   9.450756
    26  C    6.010862   7.531341   7.871637   7.348658   8.430624
    27  H    8.420459  10.495763  11.004913  10.173157  11.288740
    28  N    5.091736   6.916222   7.401059   6.822682   7.700354
    29  C    6.403456   7.417797   7.569242   7.385104   8.370150
    30  O    5.855530   6.620667   6.721138   6.735715   7.548752
    31  H    7.949452   8.500075   8.435324   8.531058   9.500379
    32  H    9.146814  10.725252  11.022431  10.372538  11.659365
    33  Cl   4.905858   6.441979   6.957725   6.809004   6.935608
    34  H    3.052316   2.116827   2.478990   3.039257   2.408127
    35  H    3.795327   2.661014   2.409210   3.088733   3.633800
    36  O    3.148317   3.052534   3.260099   2.513694   4.068532
    37  H    3.556998   3.895309   4.157128   3.200540   4.854175
    38  H    5.636572   7.088164   7.422369   6.772844   8.020979
    39  H    5.742316   7.620443   8.117994   7.614010   8.347630
    40  H    4.777724   6.901947   7.500178   6.696489   7.629711
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.215276   0.000000
    13  N    2.400992   2.637544   0.000000
    14  H    3.190549   3.442280   1.008086   0.000000
    15  H    2.970560   3.215799   1.009180   1.608560   0.000000
    16  Cu   2.817201   2.085699   2.033969   2.545610   2.519545
    17  H    6.537160   5.409898   6.483234   7.072499   6.503845
    18  H    6.525141   5.318610   6.646951   7.053870   7.021288
    19  H    6.115787   4.926988   6.867069   7.437104   7.288056
    20  C    6.463148   5.250497   6.871523   7.410935   7.189906
    21  C    5.913784   4.753013   6.224170   6.879208   6.355061
    22  H    6.192226   5.151824   7.211192   8.018746   7.362646
    23  C    6.481007   5.407594   7.147817   7.920934   7.203125
    24  H    6.453867   5.488126   7.057951   7.887841   6.971784
    25  O    5.417390   4.610174   5.376065   6.173401   5.064763
    26  C    4.420939   3.284136   4.721436   5.430440   4.879505
    27  H    7.513295   6.304991   7.927426   8.464673   8.206961
    28  N    4.084998   2.931567   4.038492   4.549217   4.415969
    29  C    4.380947   3.490257   4.263341   5.035058   4.108864
    30  O    3.820876   3.142139   3.224272   3.977000   2.953304
    31  H    5.616139   4.973728   5.357955   6.146354   4.875545
    32  H    7.545267   6.450701   8.154664   8.892350   8.204542
    33  Cl   4.811463   4.243306   3.209582   2.939492   3.632171
    34  H    3.418437   4.233710   2.578435   2.200829   3.148193
    35  H    2.100875   3.105649   2.108844   2.702536   2.198905
    36  O    1.298243   2.204292   3.581014   4.325318   4.048533
    37  H    1.867471   2.293205   4.261079   5.047739   4.731632
    38  H    3.919270   2.810787   4.772938   5.576356   5.002103
    39  H    4.943327   3.844529   4.499429   4.855795   4.819161
    40  H    4.182445   3.005604   4.493614   4.953938   5.034929
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.646093   0.000000
    18  H    4.614363   2.473277   0.000000
    19  H    4.951675   3.049187   1.762594   0.000000
    20  C    4.883011   2.133496   1.084318   1.087730   0.000000
    21  C    4.362290   1.087864   2.191839   2.171703   1.526674
    22  H    5.595976   3.048255   3.752994   2.561390   2.717842
    23  C    5.467941   2.144235   3.456471   2.778448   2.488054
    24  H    5.573682   2.522334   4.328475   3.776480   3.453799
    25  O    4.196295   2.726914   4.770695   4.812947   4.334772
    26  C    2.942381   2.146222   2.854019   2.782254   2.538343
    27  H    5.937323   2.480245   1.745371   1.752013   1.084690
    28  N    2.024391   2.960279   2.641089   3.036210   2.863685
    29  C    2.910091   2.690263   4.142215   4.272369   3.894342
    30  O    2.243857   3.710384   4.872470   5.143938   4.817850
    31  H    4.493020   3.563162   5.639447   5.756308   5.267631
    32  H    6.408517   2.460298   3.684785   3.120030   2.708483
    33  Cl   2.285499   5.441713   5.011419   5.982634   5.691217
    34  H    4.302366   8.920407   8.703312   8.796444   8.988586
    35  H    3.760523   7.807941   8.136428   7.966622   8.147205
    36  O    4.083570   7.399274   7.391463   6.714125   7.200360
    37  H    4.357551   7.122690   7.061603   6.185273   6.765676
    38  H    3.206583   3.013499   3.451948   2.799313   2.949272
    39  H    2.497799   2.757446   2.325173   3.302297   2.849821
    40  H    2.557369   3.469815   2.423452   2.546734   2.679500
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159948   0.000000
    23  C    1.527887   1.087658   0.000000
    24  H    2.185863   1.759157   1.081227   0.000000
    25  O    2.829010   3.640434   2.990118   2.340205   0.000000
    26  C    1.544336   2.806292   2.532486   2.785536   2.391524
    27  H    2.143477   2.966676   2.656953   3.670454   4.913731
    28  N    2.547920   4.026794   3.839830   4.233055   3.563530
    29  C    2.588681   3.723544   3.256359   2.982476   1.304812
    30  O    3.670383   4.841680   4.450703   4.164218   2.203584
    31  H    3.770865   4.538030   3.904535   3.144797   0.960570
    32  H    2.150614   1.754736   1.085124   1.753204   3.791516
    33  Cl   5.484663   7.195121   6.878070   7.105945   5.657010
    34  H    8.551579   9.334795   9.442835   9.415806   7.883198
    35  H    7.392027   7.852940   7.979201   7.746292   6.209425
    36  O    6.670372   6.550216   7.002635   6.942698   6.161442
    37  H    6.298188   5.925606   6.492342   6.486559   6.026187
    38  H    2.153243   2.452804   2.601268   2.834162   2.831380
    39  H    2.678809   4.531243   4.153178   4.585367   3.845344
    40  H    2.850320   4.027442   4.054628   4.632271   4.373454
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471253   0.000000
    28  N    1.474158   3.917728   0.000000
    29  C    1.519921   4.703145   2.392249   0.000000
    30  O    2.391424   5.707978   2.642000   1.208477   0.000000
    31  H    3.224786   5.843475   4.236528   1.865002   2.283364
    32  H    3.471595   2.421193   4.660242   4.188901   5.390913
    33  Cl   4.459830   6.632849   3.194042   4.478712   3.816449
    34  H    7.045934  10.071024   6.217644   6.771925   5.781461
    35  H    5.852528   9.193878   5.523882   5.313485   4.390453
    36  O    5.261465   8.206510   5.122121   5.274592   4.850916
    37  H    5.006025   7.724750   5.016048   5.206303   5.003101
    38  H    1.088717   3.865647   2.064153   2.082208   2.841282
    39  H    2.061614   3.795620   1.010040   2.792220   3.015879
    40  H    2.047362   3.752200   1.008265   3.259520   3.560937
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.657834   0.000000
    33  Cl   5.893592   7.628747   0.000000
    34  H    7.851469  10.468575   4.893441   0.000000
    35  H    6.082725   9.052816   5.303439   2.458806   0.000000
    36  O    6.355186   8.065120   6.093581   4.018817   2.555086
    37  H    6.328725   7.528465   6.460390   4.904871   3.456567
    38  H    3.626674   3.640589   5.065410   6.909528   5.555094
    39  H    4.483810   4.813148   2.885523   6.698813   6.205265
    40  H    5.111964   4.819479   3.617658   6.386711   5.865709
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961299   0.000000
    38  H    4.549725   4.153134   0.000000
    39  H    6.048445   5.996626   2.909577   0.000000
    40  H    5.103633   4.892018   2.273942   1.613354   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.62D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.732381   -0.613151    0.681773
      2          6           0       -3.994117   -0.175275   -0.098711
      3          6           0       -3.664107    0.486076   -1.432526
      4          1           0       -2.989649    1.330366   -1.327059
      5          1           0       -4.575171    0.855541   -1.890470
      6          1           0       -3.214752   -0.221231   -2.125566
      7          6           0       -4.999975   -1.306988   -0.270002
      8          1           0       -5.222545   -1.786682    0.678065
      9          1           0       -4.645012   -2.064171   -0.959535
     10          1           0       -5.925474   -0.902085   -0.665920
     11          6           0       -1.810561   -1.490540   -0.128958
     12          8           0       -0.717251   -1.117967   -0.506792
     13          7           0       -1.941874    0.551333    1.127336
     14          1           0       -2.478674    1.400501    1.043691
     15          1           0       -1.721237    0.461923    2.108035
     16         29           0       -0.177326    0.788647    0.143932
     17          1           0        4.450069    0.381506    0.056568
     18          1           0        3.783250    1.158904   -2.194677
     19          1           0        3.631114   -0.509589   -2.742147
     20          6           0        4.141947    0.147161   -2.041514
     21          6           0        3.970223   -0.337410   -0.604004
     22          1           0        4.228735   -2.414430   -1.137420
     23          6           0        4.659462   -1.692025   -0.447780
     24          1           0        4.579094   -2.087673    0.555244
     25          8           0        3.134566   -0.975322    2.022409
     26          6           0        2.479351   -0.425344   -0.210885
     27          1           0        5.196248    0.139385   -2.296347
     28          7           0        1.619859    0.631409   -0.774522
     29          6           0        2.201463   -0.440884    1.283336
     30          8           0        1.171360   -0.012828    1.748169
     31          1           0        2.862218   -0.975007    2.943561
     32          1           0        5.713303   -1.594340   -0.687301
     33         17           0       -0.281704    3.068843    0.028520
     34          1           0       -4.454759    0.566923    0.549846
     35          1           0       -3.052206   -1.193517    1.539505
     36          8           0       -2.273663   -2.674627   -0.391466
     37          1           0       -1.643739   -3.175056   -0.917643
     38          1           0        2.081300   -1.370674   -0.575868
     39          1           0        2.057898    1.536855   -0.682480
     40          1           0        1.497574    0.478485   -1.763592
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5171612      0.1962111      0.1722776
 Leave Link  202 at Wed Aug  4 18:23:36 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2168.6086969879 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2747
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.46D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     192
 GePol: Fraction of low-weight points (<1% of avg)   =       6.99%
 GePol: Cavity surface area                          =    367.113 Ang**2
 GePol: Cavity volume                                =    399.546 Ang**3
 Leave Link  301 at Wed Aug  4 18:23:36 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.06D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   599   599   599   599   599 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 18:23:37 2021, MaxMem=  4294967296 cpu:        14.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 18:23:37 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26755.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999820   -0.018836    0.000973   -0.002257 Ang=  -2.18 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997634    0.068152   -0.004217    0.007989 Ang=   7.88 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.84D-01
 Max alpha theta=  6.366 degrees.
 Max  beta theta= 10.072 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Wed Aug  4 18:23:40 2021, MaxMem=  4294967296 cpu:        40.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22638027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.55D-15 for   2726.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.27D-15 for   2658    680.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2726.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.10D-12 for   2193   2162.
 E= -2905.10571141483    
 DIIS: error= 3.18D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10571141483     IErMin= 1 ErrMin= 3.18D-04
 ErrMax= 3.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-04 BMatP= 5.67D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.18D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   143.913 Goal=   None    Shift=    0.000
 Gap=   324.662 Goal=   None    Shift=    0.000
 RMSDP=6.79D-04 MaxDP=1.52D-01              OVMax= 4.57D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.32D-04    CP:  1.01D+00
 E= -2905.10586521506     Delta-E=       -0.000153800232 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10586521506     IErMin= 2 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-05 BMatP= 5.67D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
 Coeff-Com:  0.138D+00 0.862D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.138D+00 0.862D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.64D-05 MaxDP=7.10D-03 DE=-1.54D-04 OVMax= 1.44D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.53D-05    CP:  1.01D+00  1.06D+00
 E= -2905.10586971425     Delta-E=       -0.000004499185 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10586971425     IErMin= 2 ErrMin= 1.08D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.26D-05 BMatP= 6.67D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
 Coeff-Com: -0.181D-01 0.472D+00 0.546D+00
 Coeff-En:   0.000D+00 0.394D+00 0.606D+00
 Coeff:     -0.181D-01 0.472D+00 0.546D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=3.06D-03 DE=-4.50D-06 OVMax= 8.70D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.12D-05    CP:  1.01D+00  1.06D+00  7.01D-01
 E= -2905.10587859669     Delta-E=       -0.000008882444 Rises=F Damp=F
 DIIS: error= 1.93D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10587859669     IErMin= 4 ErrMin= 1.93D-05
 ErrMax= 1.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-06 BMatP= 5.26D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-01 0.189D+00 0.247D+00 0.577D+00
 Coeff:     -0.120D-01 0.189D+00 0.247D+00 0.577D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.23D-06 MaxDP=1.22D-03 DE=-8.88D-06 OVMax= 1.16D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.90D-06    CP:  1.01D+00  1.06D+00  6.67D-01  1.24D+00
 E= -2905.10587884728     Delta-E=       -0.000000250589 Rises=F Damp=F
 DIIS: error= 8.35D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10587884728     IErMin= 5 ErrMin= 8.35D-06
 ErrMax= 8.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-02-0.671D-02 0.201D-02 0.189D+00 0.816D+00
 Coeff:     -0.122D-02-0.671D-02 0.201D-02 0.189D+00 0.816D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.35D-06 MaxDP=2.91D-04 DE=-2.51D-07 OVMax= 9.23D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.60D-06    CP:  1.01D+00  1.06D+00  6.79D-01  1.38D+00  1.08D+00
 E= -2905.10587890558     Delta-E=       -0.000000058300 Rises=F Damp=F
 DIIS: error= 7.56D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10587890558     IErMin= 6 ErrMin= 7.56D-06
 ErrMax= 7.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 1.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-02-0.293D-01-0.329D-01 0.117D-01 0.408D+00 0.642D+00
 Coeff:      0.102D-02-0.293D-01-0.329D-01 0.117D-01 0.408D+00 0.642D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.08D-07 MaxDP=1.12D-04 DE=-5.83D-08 OVMax= 7.11D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.78D-07    CP:  1.01D+00  1.06D+00  6.81D-01  1.43D+00  1.15D+00
                    CP:  1.01D+00
 E= -2905.10587893735     Delta-E=       -0.000000031769 Rises=F Damp=F
 DIIS: error= 7.04D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10587893735     IErMin= 7 ErrMin= 7.04D-06
 ErrMax= 7.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-08 BMatP= 4.77D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D-03-0.114D-01-0.141D-01-0.317D-01-0.141D-01 0.267D+00
 Coeff-Com:  0.804D+00
 Coeff:      0.672D-03-0.114D-01-0.141D-01-0.317D-01-0.141D-01 0.267D+00
 Coeff:      0.804D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.65D-07 MaxDP=8.57D-05 DE=-3.18D-08 OVMax= 8.54D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.87D-07    CP:  1.01D+00  1.06D+00  6.80D-01  1.45D+00  1.18D+00
                    CP:  1.12D+00  1.38D+00
 E= -2905.10587896634     Delta-E=       -0.000000028988 Rises=F Damp=F
 DIIS: error= 6.34D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10587896634     IErMin= 8 ErrMin= 6.34D-06
 ErrMax= 6.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 2.32D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.547D-03 0.243D-01 0.259D-01-0.419D-01-0.479D+00-0.473D+00
 Coeff-Com:  0.580D+00 0.136D+01
 Coeff:     -0.547D-03 0.243D-01 0.259D-01-0.419D-01-0.479D+00-0.473D+00
 Coeff:      0.580D+00 0.136D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.83D-07 MaxDP=1.56D-04 DE=-2.90D-08 OVMax= 2.01D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.73D-07    CP:  1.01D+00  1.06D+00  6.83D-01  1.46D+00  1.18D+00
                    CP:  1.39D+00  2.15D+00  2.26D+00
 E= -2905.10587902171     Delta-E=       -0.000000055369 Rises=F Damp=F
 DIIS: error= 4.60D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10587902171     IErMin= 9 ErrMin= 4.60D-06
 ErrMax= 4.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-09 BMatP= 1.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.543D-03 0.663D-02 0.852D-02 0.348D-01 0.104D+00-0.231D+00
 Coeff-Com: -0.725D+00-0.342D+00 0.214D+01
 Coeff:     -0.543D-03 0.663D-02 0.852D-02 0.348D-01 0.104D+00-0.231D+00
 Coeff:     -0.725D+00-0.342D+00 0.214D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=2.93D-04 DE=-5.54D-08 OVMax= 3.18D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.51D-07    CP:  1.01D+00  1.06D+00  6.84D-01  1.44D+00  1.16D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2905.10587907475     Delta-E=       -0.000000053041 Rises=F Damp=F
 DIIS: error= 1.99D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10587907475     IErMin=10 ErrMin= 1.99D-06
 ErrMax= 1.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 8.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.264D-03-0.125D-01-0.127D-01 0.228D-01 0.259D+00 0.151D+00
 Coeff-Com: -0.170D+00-0.841D+00 0.154D+00 0.145D+01
 Coeff:      0.264D-03-0.125D-01-0.127D-01 0.228D-01 0.259D+00 0.151D+00
 Coeff:     -0.170D+00-0.841D+00 0.154D+00 0.145D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.64D-07 MaxDP=1.45D-04 DE=-5.30D-08 OVMax= 2.05D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.50D-07    CP:  1.01D+00  1.06D+00  6.88D-01  1.43D+00  1.14D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2905.10587908877     Delta-E=       -0.000000014021 Rises=F Damp=F
 DIIS: error= 5.78D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10587908877     IErMin=11 ErrMin= 5.78D-07
 ErrMax= 5.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 2.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-03-0.495D-02-0.508D-02-0.563D-03 0.481D-01 0.651D-01
 Coeff-Com:  0.156D+00-0.176D+00-0.418D+00 0.378D+00 0.956D+00
 Coeff:      0.195D-03-0.495D-02-0.508D-02-0.563D-03 0.481D-01 0.651D-01
 Coeff:      0.156D+00-0.176D+00-0.418D+00 0.378D+00 0.956D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.56D-07 MaxDP=2.52D-05 DE=-1.40D-08 OVMax= 5.39D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.13D-07    CP:  1.01D+00  1.06D+00  6.89D-01  1.44D+00  1.15D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  1.28D+00
 E= -2905.10587909011     Delta-E=       -0.000000001343 Rises=F Damp=F
 DIIS: error= 3.72D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10587909011     IErMin=12 ErrMin= 3.72D-07
 ErrMax= 3.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 5.33D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.389D-05 0.152D-02 0.163D-02-0.609D-02-0.518D-01-0.234D-01
 Coeff-Com:  0.119D+00 0.145D+00-0.192D+00-0.245D+00 0.371D+00 0.881D+00
 Coeff:      0.389D-05 0.152D-02 0.163D-02-0.609D-02-0.518D-01-0.234D-01
 Coeff:      0.119D+00 0.145D+00-0.192D+00-0.245D+00 0.371D+00 0.881D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=1.71D-05 DE=-1.34D-09 OVMax= 1.92D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.35D-08    CP:  1.01D+00  1.06D+00  6.90D-01  1.44D+00  1.16D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.39D+00  1.48D+00
 E= -2905.10587909034     Delta-E=       -0.000000000225 Rises=F Damp=F
 DIIS: error= 2.85D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10587909034     IErMin=13 ErrMin= 2.85D-07
 ErrMax= 2.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-11 BMatP= 1.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-04 0.980D-03 0.996D-03-0.144D-02-0.176D-01-0.131D-01
 Coeff-Com:  0.117D-01 0.497D-01 0.110D-01-0.111D+00-0.293D-01 0.222D+00
 Coeff-Com:  0.876D+00
 Coeff:     -0.217D-04 0.980D-03 0.996D-03-0.144D-02-0.176D-01-0.131D-01
 Coeff:      0.117D-01 0.497D-01 0.110D-01-0.111D+00-0.293D-01 0.222D+00
 Coeff:      0.876D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.38D-08 MaxDP=9.09D-06 DE=-2.25D-10 OVMax= 4.10D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.80D-08    CP:  1.01D+00  1.06D+00  6.90D-01  1.44D+00  1.16D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.41D+00  1.60D+00  1.17D+00
 E= -2905.10587909044     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 2.42D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10587909044     IErMin=14 ErrMin= 2.42D-07
 ErrMax= 2.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-11 BMatP= 3.54D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.810D-05-0.127D-03-0.162D-03 0.128D-02 0.947D-02 0.294D-02
 Coeff-Com: -0.327D-01-0.258D-01 0.624D-01 0.343D-01-0.121D+00-0.189D+00
 Coeff-Com:  0.311D+00 0.947D+00
 Coeff:     -0.810D-05-0.127D-03-0.162D-03 0.128D-02 0.947D-02 0.294D-02
 Coeff:     -0.327D-01-0.258D-01 0.624D-01 0.343D-01-0.121D+00-0.189D+00
 Coeff:      0.311D+00 0.947D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.87D-08 MaxDP=3.28D-06 DE=-1.04D-10 OVMax= 4.65D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.45D-08    CP:  1.01D+00  1.06D+00  6.90D-01  1.44D+00  1.16D+00
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.41D+00  1.61D+00  1.33D+00  1.43D+00
 E= -2905.10587909046     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 2.08D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10587909046     IErMin=15 ErrMin= 2.08D-07
 ErrMax= 2.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-11 BMatP= 2.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-04-0.121D-02-0.123D-02 0.211D-02 0.236D-01 0.177D-01
 Coeff-Com: -0.260D-01-0.610D-01-0.427D-03 0.141D+00-0.188D-02-0.318D+00
 Coeff-Com: -0.908D+00 0.304D+00 0.183D+01
 Coeff:      0.246D-04-0.121D-02-0.123D-02 0.211D-02 0.236D-01 0.177D-01
 Coeff:     -0.260D-01-0.610D-01-0.427D-03 0.141D+00-0.188D-02-0.318D+00
 Coeff:     -0.908D+00 0.304D+00 0.183D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.75D-08 MaxDP=8.76D-06 DE=-2.00D-11 OVMax= 1.14D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.77D-08    CP:  1.01D+00  1.06D+00  6.90D-01  1.44D+00  1.16D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.42D+00  1.59D+00  1.57D+00  2.50D+00  2.26D+00
 E= -2905.10587909053     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10587909053     IErMin=16 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-12 BMatP= 1.69D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-04-0.364D-03-0.340D-03-0.122D-03 0.186D-02 0.476D-02
 Coeff-Com:  0.119D-01-0.103D-02-0.456D-01 0.265D-01 0.833D-01 0.190D-01
 Coeff-Com: -0.550D+00-0.557D+00 0.584D+00 0.142D+01
 Coeff:      0.157D-04-0.364D-03-0.340D-03-0.122D-03 0.186D-02 0.476D-02
 Coeff:      0.119D-01-0.103D-02-0.456D-01 0.265D-01 0.833D-01 0.190D-01
 Coeff:     -0.550D+00-0.557D+00 0.584D+00 0.142D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.77D-08 MaxDP=8.87D-06 DE=-7.37D-11 OVMax= 1.18D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.01D+00  1.06D+00  6.90D-01  1.44D+00  1.16D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.43D+00  1.55D+00  1.74D+00  3.00D+00  3.00D+00
                    CP:  1.98D+00
 E= -2905.10587909045     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 4.98D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2905.10587909053     IErMin=17 ErrMin= 4.98D-08
 ErrMax= 4.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 7.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.542D-05 0.410D-03 0.415D-03-0.976D-03-0.963D-02-0.547D-02
 Coeff-Com:  0.142D-01 0.268D-01-0.152D-01-0.519D-01 0.261D-01 0.143D+00
 Coeff-Com:  0.217D+00-0.274D+00-0.629D+00 0.442D+00 0.112D+01
 Coeff:     -0.542D-05 0.410D-03 0.415D-03-0.976D-03-0.963D-02-0.547D-02
 Coeff:      0.142D-01 0.268D-01-0.152D-01-0.519D-01 0.261D-01 0.143D+00
 Coeff:      0.217D+00-0.274D+00-0.629D+00 0.442D+00 0.112D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=3.27D-06 DE= 8.19D-11 OVMax= 5.83D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.58D-09    CP:  1.01D+00  1.06D+00  6.90D-01  1.44D+00  1.16D+00
                    CP:  1.51D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.44D+00  1.52D+00  1.77D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.70D+00
 E= -2905.10587909053     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 2.27D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2905.10587909053     IErMin=18 ErrMin= 2.27D-08
 ErrMax= 2.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 1.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.304D-05 0.106D-03 0.967D-04-0.957D-04-0.141D-02-0.109D-02
 Coeff-Com: -0.576D-03 0.309D-02 0.559D-02-0.991D-02-0.103D-01 0.143D-01
 Coeff-Com:  0.111D+00 0.651D-01-0.173D+00-0.179D+00 0.127D+00 0.105D+01
 Coeff:     -0.304D-05 0.106D-03 0.967D-04-0.957D-04-0.141D-02-0.109D-02
 Coeff:     -0.576D-03 0.309D-02 0.559D-02-0.991D-02-0.103D-01 0.143D-01
 Coeff:      0.111D+00 0.651D-01-0.173D+00-0.179D+00 0.127D+00 0.105D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.78D-09 MaxDP=7.46D-07 DE=-7.46D-11 OVMax= 1.14D-06

 Error on total polarization charges =  0.01684
 SCF Done:  E(UBHandHLYP) =  -2905.10587909     A.U. after   18 cycles
            NFock= 18  Conv=0.48D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900714082339D+03 PE=-1.121127109338D+04 EE= 3.236842434968D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Aug  4 18:32:21 2021, MaxMem=  4294967296 cpu:      8311.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.17690712D+03


 **** Warning!!: The largest beta MO coefficient is  0.17688410D+03

 Leave Link  801 at Wed Aug  4 18:32:22 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 18:32:23 2021, MaxMem=  4294967296 cpu:        20.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 18:32:23 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 18:47:02 2021, MaxMem=  4294967296 cpu:     14036.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+02 2.78D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.27D+01 4.35D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.54D-01 1.92D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.29D-03 7.29D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.23D-05 7.36D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.84D-07 4.77D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.72D-09 5.42D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 6.00D-11 4.66D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.98D-13 4.19D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.68D-14 9.61D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.84D-16 1.80D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.53 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 20:17:40 2021, MaxMem=  4294967296 cpu:     86984.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Aug  4 20:18:00 2021, MaxMem=  4294967296 cpu:       299.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 20:18:00 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 20:28:12 2021, MaxMem=  4294967296 cpu:      9801.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.45065480D-01-3.64256657D+00 4.62604171D-01
 Polarizability= 2.34043710D+02-3.77583014D+00 2.18211933D+02
                -6.70326892D+00-1.73602809D+00 1.97347608D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000218078   -0.000176955   -0.000374893
      2        6          -0.000193750    0.000021003   -0.000135381
      3        6           0.000143734    0.000035987   -0.000101114
      4        1           0.000031421   -0.000115798    0.000260665
      5        1           0.000012368   -0.000036476    0.000023983
      6        1           0.000107976   -0.000082694   -0.000032906
      7        6          -0.000086420    0.000009039    0.000089727
      8        1           0.000127702    0.000026165    0.000046692
      9        1          -0.000037374    0.000060157   -0.000034012
     10        1          -0.000004729    0.000049067   -0.000026346
     11        6          -0.000386773    0.000171015   -0.000000029
     12        8           0.000195381   -0.000151981    0.000216197
     13        7          -0.000240119   -0.000022489   -0.000183584
     14        1           0.000181866   -0.000142459   -0.000009361
     15        1          -0.000280163    0.000105363    0.000086044
     16       29          -0.000108287    0.000315374    0.000214046
     17        1          -0.000013431   -0.000021117   -0.000016656
     18        1          -0.000034322   -0.000024350   -0.000002582
     19        1          -0.000035773   -0.000043093    0.000001030
     20        6          -0.000009141    0.000013464   -0.000013497
     21        6          -0.000003522   -0.000031337   -0.000029511
     22        1           0.000004603    0.000006270   -0.000029927
     23        6          -0.000010368   -0.000029121    0.000021819
     24        1           0.000001757   -0.000011232    0.000006438
     25        8           0.000126238   -0.000015706   -0.000025164
     26        6          -0.000009458   -0.000072373    0.000091815
     27        1           0.000010876   -0.000011862   -0.000005762
     28        7           0.000097447   -0.000037025   -0.000029643
     29        6          -0.000217943    0.000186421   -0.000094871
     30        8           0.000427984   -0.000184583   -0.000128403
     31        1           0.000005372    0.000037323   -0.000006637
     32        1          -0.000008122   -0.000019355    0.000014587
     33       17          -0.000049564    0.000041147    0.000025522
     34        1           0.000084447   -0.000005597   -0.000152000
     35        1          -0.000112884   -0.000143816    0.000165159
     36        8           0.000012138    0.000095085    0.000141220
     37        1           0.000025590    0.000029941    0.000019866
     38        1           0.000060573    0.000029385    0.000057003
     39        1          -0.000025668    0.000110966   -0.000003935
     40        1          -0.000007743    0.000036246   -0.000045599
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000427984 RMS     0.000118096
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 20:28:13 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000795951 RMS     0.000147693
 Search for a local minimum.
 Step number   5 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14769D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0  0
     Eigenvalues ---    0.00053   0.00117   0.00188   0.00228   0.00246
     Eigenvalues ---    0.00253   0.00316   0.00330   0.00365   0.00549
     Eigenvalues ---    0.00597   0.01050   0.01145   0.01983   0.02034
     Eigenvalues ---    0.02122   0.02711   0.03005   0.03259   0.03370
     Eigenvalues ---    0.03529   0.03774   0.03842   0.03877   0.04010
     Eigenvalues ---    0.04285   0.04364   0.04510   0.04515   0.04704
     Eigenvalues ---    0.04717   0.04751   0.04767   0.04836   0.04845
     Eigenvalues ---    0.04887   0.04900   0.04997   0.05025   0.05087
     Eigenvalues ---    0.05153   0.05178   0.05815   0.05851   0.05877
     Eigenvalues ---    0.06512   0.07315   0.08080   0.08247   0.09380
     Eigenvalues ---    0.10017   0.12674   0.12701   0.12956   0.13125
     Eigenvalues ---    0.13219   0.13802   0.14035   0.14330   0.14362
     Eigenvalues ---    0.15035   0.15192   0.15636   0.15909   0.16149
     Eigenvalues ---    0.16164   0.16968   0.18112   0.19078   0.19422
     Eigenvalues ---    0.19819   0.20125   0.20957   0.21147   0.24701
     Eigenvalues ---    0.25554   0.26201   0.27600   0.28865   0.30467
     Eigenvalues ---    0.31144   0.31282   0.31985   0.32025   0.33955
     Eigenvalues ---    0.34153   0.34859   0.34903   0.34932   0.34966
     Eigenvalues ---    0.34976   0.35241   0.35384   0.35508   0.35559
     Eigenvalues ---    0.35738   0.35887   0.36121   0.36198   0.36266
     Eigenvalues ---    0.36525   0.36543   0.40891   0.46752   0.47096
     Eigenvalues ---    0.47531   0.47570   0.48834   0.50057   0.54935
     Eigenvalues ---    0.54992   0.79544   0.81555   0.88451
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4
 RFO step:  Lambda=-1.50235249D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  3.85D-04 SmlDif=  1.00D-05
 RMS Error=  0.6992833855D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.85231    0.14769
 Iteration  1 RMS(Cart)=  0.04185083 RMS(Int)=  0.00038196
 Iteration  2 RMS(Cart)=  0.00074795 RMS(Int)=  0.00009640
 Iteration  3 RMS(Cart)=  0.00000021 RMS(Int)=  0.00009640
 ITry= 1 IFail=0 DXMaxC= 2.07D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92320   0.00020   0.00003  -0.00044  -0.00041   2.92279
    R2        2.85145   0.00014   0.00065   0.00017   0.00064   2.85210
    R3        2.78980   0.00004   0.00024   0.00008   0.00029   2.79009
    R4        2.04826   0.00003   0.00011   0.00015   0.00026   2.04852
    R5        2.88166  -0.00012   0.00011  -0.00048  -0.00037   2.88129
    R6        2.87950   0.00010   0.00007   0.00020   0.00027   2.87977
    R7        2.05596  -0.00005   0.00001   0.00009   0.00010   2.05606
    R8        2.05176   0.00009  -0.00011   0.00015   0.00004   2.05180
    R9        2.04951   0.00001   0.00004   0.00003   0.00007   2.04958
   R10        2.05495  -0.00008  -0.00003  -0.00024  -0.00026   2.05468
   R11        2.05144   0.00008   0.00002   0.00015   0.00018   2.05162
   R12        2.04822   0.00008  -0.00003   0.00016   0.00013   2.04835
   R13        2.05037  -0.00001   0.00002  -0.00001   0.00001   2.05038
   R14        2.29654  -0.00022  -0.00035  -0.00045  -0.00091   2.29563
   R15        2.45332   0.00010   0.00058   0.00005   0.00063   2.45395
   R16        3.94140  -0.00018   0.00773  -0.00173   0.00607   3.94747
   R17        1.90501   0.00021   0.00003   0.00034   0.00037   1.90538
   R18        1.90707   0.00015  -0.00003   0.00035   0.00032   1.90739
   R19        3.84364  -0.00024  -0.00144  -0.00141  -0.00272   3.84093
   R20        3.82554  -0.00022  -0.00232   0.00106  -0.00126   3.82428
   R21        4.31897  -0.00005   0.00071  -0.00030   0.00041   4.31937
   R22        2.05577   0.00001   0.00003   0.00024   0.00027   2.05603
   R23        2.04906   0.00002  -0.00001  -0.00005  -0.00005   2.04901
   R24        2.05551  -0.00005  -0.00002  -0.00013  -0.00015   2.05537
   R25        2.88500   0.00004   0.00001   0.00029   0.00030   2.88530
   R26        2.04977  -0.00001  -0.00001   0.00000  -0.00001   2.04976
   R27        2.88729  -0.00004  -0.00004  -0.00019  -0.00023   2.88706
   R28        2.91837   0.00012   0.00013   0.00185   0.00198   2.92035
   R29        2.05538   0.00003   0.00001   0.00002   0.00003   2.05541
   R30        2.04322   0.00000   0.00001  -0.00022  -0.00021   2.04301
   R31        2.05059   0.00001  -0.00001   0.00003   0.00002   2.05061
   R32        2.46574  -0.00010  -0.00052   0.00013  -0.00038   2.46535
   R33        1.81521  -0.00001   0.00006  -0.00004   0.00002   1.81523
   R34        2.78575  -0.00037  -0.00013  -0.00024  -0.00037   2.78539
   R35        2.87224  -0.00019  -0.00038  -0.00021  -0.00059   2.87164
   R36        2.05738   0.00003  -0.00004  -0.00006  -0.00010   2.05728
   R37        1.90870  -0.00009   0.00013  -0.00033  -0.00021   1.90849
   R38        1.90534   0.00005  -0.00005   0.00004  -0.00001   1.90534
   R39        2.28369   0.00038   0.00049   0.00013   0.00061   2.28430
   R40        1.81659  -0.00001  -0.00006  -0.00003  -0.00009   1.81650
    A1        1.97338   0.00017   0.00152   0.00167   0.00324   1.97663
    A2        1.94524   0.00016  -0.00010   0.00170   0.00160   1.94685
    A3        1.88616  -0.00006  -0.00029  -0.00107  -0.00137   1.88480
    A4        1.86888  -0.00013   0.00103  -0.00136  -0.00038   1.86851
    A5        1.86931  -0.00008  -0.00139   0.00053  -0.00088   1.86843
    A6        1.91933  -0.00008  -0.00090  -0.00158  -0.00246   1.91687
    A7        1.96879   0.00027   0.00052   0.00211   0.00263   1.97142
    A8        1.96590  -0.00029   0.00046  -0.00092  -0.00046   1.96545
    A9        1.81077   0.00007  -0.00029   0.00006  -0.00023   1.81055
   A10        1.94619   0.00012  -0.00021   0.00089   0.00068   1.94687
   A11        1.89355  -0.00027  -0.00030  -0.00228  -0.00258   1.89097
   A12        1.86940   0.00008  -0.00027  -0.00016  -0.00043   1.86897
   A13        1.96787  -0.00039   0.00029  -0.00229  -0.00200   1.96587
   A14        1.91270  -0.00001  -0.00033  -0.00076  -0.00109   1.91161
   A15        1.94420   0.00021   0.00024   0.00183   0.00207   1.94627
   A16        1.87333   0.00010  -0.00031  -0.00001  -0.00032   1.87301
   A17        1.88705   0.00015  -0.00003   0.00096   0.00093   1.88798
   A18        1.87507  -0.00005   0.00011   0.00034   0.00045   1.87552
   A19        1.94481   0.00012   0.00011   0.00079   0.00091   1.94572
   A20        1.95431  -0.00004   0.00012   0.00012   0.00024   1.95454
   A21        1.90384   0.00003  -0.00018  -0.00003  -0.00021   1.90364
   A22        1.89025  -0.00002   0.00003   0.00000   0.00003   1.89027
   A23        1.88462  -0.00007  -0.00010  -0.00043  -0.00053   1.88409
   A24        1.88379  -0.00002   0.00001  -0.00052  -0.00050   1.88329
   A25        2.13931   0.00001   0.00087  -0.00101  -0.00022   2.13909
   A26        2.00541  -0.00013  -0.00088   0.00031  -0.00053   2.00488
   A27        2.13846   0.00012   0.00000   0.00070   0.00075   2.13921
   A28        1.99999   0.00004  -0.00165   0.00082  -0.00069   1.99931
   A29        1.93292  -0.00009   0.00008   0.00037   0.00031   1.93324
   A30        1.91822   0.00004   0.00014  -0.00153  -0.00145   1.91677
   A31        1.99396   0.00004   0.00148   0.00087   0.00255   1.99651
   A32        1.84594   0.00008  -0.00011   0.00103   0.00100   1.84693
   A33        1.90029   0.00009  -0.00296   0.00925   0.00619   1.90648
   A34        1.86556  -0.00017   0.00127  -0.01029  -0.00902   1.85654
   A35        1.38941   0.00002  -0.00010   0.00001  -0.00033   1.38908
   A36        1.58806   0.00022   0.00408   0.00334   0.00761   1.59567
   A37        2.65609   0.00010  -0.03315   0.02848  -0.00466   2.65143
   A38        1.67217  -0.00001   0.00026  -0.00010  -0.00096   1.67121
   A39        1.66607  -0.00013   0.00093  -0.00341  -0.00226   1.66380
   A40        1.89339  -0.00001  -0.00002  -0.00007  -0.00009   1.89330
   A41        1.97355  -0.00001  -0.00005   0.00094   0.00089   1.97444
   A42        1.87029  -0.00002   0.00001  -0.00047  -0.00045   1.86984
   A43        1.94125   0.00006   0.00016   0.00027   0.00042   1.94167
   A44        1.87635  -0.00002   0.00002  -0.00002   0.00000   1.87634
   A45        1.90527   0.00000  -0.00012  -0.00072  -0.00083   1.90443
   A46        1.88850  -0.00005  -0.00014  -0.00064  -0.00079   1.88771
   A47        1.90164   0.00001   0.00015  -0.00029  -0.00014   1.90150
   A48        1.88481  -0.00003   0.00002  -0.00133  -0.00131   1.88350
   A49        1.90386  -0.00001   0.00011  -0.00066  -0.00056   1.90331
   A50        1.94588   0.00008  -0.00006   0.00097   0.00090   1.94678
   A51        1.93797   0.00000  -0.00007   0.00187   0.00180   1.93977
   A52        1.92345  -0.00001  -0.00006  -0.00006  -0.00012   1.92332
   A53        1.96682  -0.00001   0.00003   0.00023   0.00026   1.96708
   A54        1.91316  -0.00002  -0.00002  -0.00054  -0.00056   1.91261
   A55        1.89201   0.00002  -0.00001   0.00017   0.00016   1.89217
   A56        1.88014   0.00001   0.00002   0.00003   0.00006   1.88019
   A57        1.88588   0.00001   0.00004   0.00017   0.00021   1.88609
   A58        1.91802   0.00002   0.00043  -0.00009   0.00035   1.91836
   A59        2.00944   0.00011   0.00032  -0.00284  -0.00252   2.00692
   A60        2.01234   0.00044  -0.00013  -0.00265  -0.00277   2.00957
   A61        1.89342   0.00001   0.00010   0.00120   0.00130   1.89473
   A62        1.85106  -0.00052  -0.00069   0.00251   0.00181   1.85287
   A63        1.85573   0.00005   0.00004   0.00190   0.00194   1.85767
   A64        1.82745  -0.00013   0.00039   0.00049   0.00088   1.82833
   A65        1.98211  -0.00080  -0.00154   0.00481   0.00327   1.98538
   A66        1.84839   0.00003   0.00062  -0.00613  -0.00552   1.84287
   A67        1.92748   0.00048   0.00062   0.00326   0.00386   1.93133
   A68        1.93363   0.00033  -0.00002  -0.00196  -0.00196   1.93167
   A69        1.91458   0.00015   0.00060   0.00003   0.00061   1.91519
   A70        1.85246  -0.00015  -0.00020  -0.00052  -0.00073   1.85173
   A71        2.01560   0.00026   0.00036  -0.00143  -0.00107   2.01453
   A72        2.13741   0.00020   0.00006  -0.00085  -0.00079   2.13663
   A73        2.12983  -0.00046  -0.00042   0.00225   0.00183   2.13166
   A74        1.93021   0.00007  -0.00032   0.00036   0.00004   1.93025
   A75        2.97747   0.00023   0.00398   0.00335   0.00728   2.98475
   A76        3.25300   0.00015   0.00656   0.00031   0.00685   3.25984
    D1       -0.93764  -0.00026  -0.00312  -0.01922  -0.02233  -0.95997
    D2        1.28451  -0.00012  -0.00258  -0.01699  -0.01956   1.26496
    D3       -2.98317  -0.00012  -0.00284  -0.01757  -0.02041  -3.00357
    D4        1.16872  -0.00019  -0.00075  -0.01856  -0.01933   1.14939
    D5       -2.89231  -0.00005  -0.00021  -0.01633  -0.01656  -2.90887
    D6       -0.87680  -0.00005  -0.00047  -0.01692  -0.01741  -0.89421
    D7       -3.00360  -0.00023  -0.00211  -0.02017  -0.02228  -3.02588
    D8       -0.78145  -0.00008  -0.00157  -0.01795  -0.01951  -0.80096
    D9        1.23406  -0.00008  -0.00183  -0.01853  -0.02036   1.21370
   D10        1.93920   0.00013   0.00736  -0.01386  -0.00646   1.93274
   D11       -1.20337   0.00004   0.00593  -0.01466  -0.00874  -1.21211
   D12       -0.21004  -0.00010   0.00574  -0.01612  -0.01032  -0.22036
   D13        2.93058  -0.00018   0.00431  -0.01691  -0.01260   2.91798
   D14       -2.26825   0.00010   0.00698  -0.01386  -0.00682  -2.27507
   D15        0.87237   0.00002   0.00555  -0.01465  -0.00910   0.86326
   D16        0.24566  -0.00007  -0.01213   0.01318   0.00106   0.24672
   D17        2.27893   0.00001  -0.01214   0.01374   0.00159   2.28052
   D18       -1.90760  -0.00015  -0.00936  -0.00006  -0.00937  -1.91698
   D19        2.41221   0.00016  -0.00957   0.01542   0.00588   2.41810
   D20       -1.83770   0.00023  -0.00958   0.01598   0.00641  -1.83129
   D21        0.25895   0.00007  -0.00680   0.00218  -0.00455   0.25440
   D22       -1.84570  -0.00005  -0.01112   0.01448   0.00336  -1.84234
   D23        0.18757   0.00003  -0.01113   0.01503   0.00389   0.19146
   D24        2.28422  -0.00013  -0.00835   0.00124  -0.00707   2.27715
   D25       -0.96302  -0.00011  -0.00304   0.00499   0.00195  -0.96107
   D26       -3.04838   0.00002  -0.00262   0.00700   0.00438  -3.04400
   D27        1.16225  -0.00004  -0.00269   0.00593   0.00324   1.16549
   D28        3.08764  -0.00004  -0.00393   0.00375  -0.00018   3.08746
   D29        1.00228   0.00009  -0.00350   0.00576   0.00226   1.00453
   D30       -1.07028   0.00003  -0.00358   0.00469   0.00111  -1.06917
   D31        1.03296  -0.00004  -0.00330   0.00485   0.00155   1.03451
   D32       -1.05241   0.00009  -0.00287   0.00685   0.00398  -1.04842
   D33       -3.12496   0.00003  -0.00295   0.00578   0.00284  -3.12212
   D34        0.89245  -0.00005  -0.00063   0.00616   0.00553   0.89799
   D35       -1.22772  -0.00008  -0.00083   0.00551   0.00468  -1.22304
   D36        2.97153  -0.00005  -0.00080   0.00610   0.00530   2.97683
   D37        3.12653   0.00018   0.00029   0.00902   0.00931   3.13583
   D38        1.00635   0.00016   0.00009   0.00837   0.00846   1.01481
   D39       -1.07758   0.00019   0.00012   0.00896   0.00907  -1.06851
   D40       -1.08747  -0.00003  -0.00036   0.00665   0.00629  -1.08118
   D41        3.07553  -0.00006  -0.00056   0.00600   0.00545   3.08098
   D42        0.99160  -0.00003  -0.00053   0.00659   0.00606   0.99766
   D43        0.05594   0.00008  -0.00160   0.02175   0.02003   0.07597
   D44       -3.08461   0.00017  -0.00006   0.02260   0.02249  -3.06212
   D45        3.12939   0.00005   0.00108  -0.00057   0.00055   3.12993
   D46       -0.01318  -0.00003  -0.00034  -0.00136  -0.00174  -0.01492
   D47        0.08042  -0.00002  -0.00212  -0.01475  -0.01677   0.06364
   D48        3.11060  -0.00017  -0.00869  -0.01506  -0.02362   3.08698
   D49       -1.36292   0.00001  -0.01302  -0.00237  -0.01603  -1.37895
   D50       -0.19544  -0.00005   0.00521   0.00548   0.01061  -0.18483
   D51        2.46222   0.00005  -0.02867   0.03469   0.00607   2.46829
   D52       -2.36623  -0.00004   0.00635  -0.00285   0.00346  -2.36276
   D53        0.29144   0.00006  -0.02753   0.02636  -0.00108   0.29036
   D54        1.93040  -0.00010   0.00728  -0.00329   0.00393   1.93433
   D55       -1.69512   0.00001  -0.02660   0.02592  -0.00061  -1.69573
   D56       -1.28753  -0.00002   0.01521   0.01132   0.02648  -1.26105
   D57        2.86591   0.00016   0.01884   0.01566   0.03449   2.90040
   D58        0.81505   0.00001   0.01680   0.01800   0.03476   0.84980
   D59        2.80336  -0.00010   0.01382   0.00263   0.01638   2.81974
   D60        0.67361   0.00008   0.01745   0.00697   0.02438   0.69800
   D61       -1.37725  -0.00006   0.01541   0.00931   0.02465  -1.35260
   D62        0.78210  -0.00005   0.01616   0.00421   0.02039   0.80249
   D63       -1.34765   0.00013   0.01979   0.00855   0.02840  -1.31925
   D64        2.88467  -0.00001   0.01775   0.01089   0.02867   2.91334
   D65       -1.12883   0.00012   0.01139   0.00668   0.01815  -1.11068
   D66        3.02858   0.00017   0.01193   0.01045   0.02243   3.05101
   D67        1.03027   0.00010   0.01152   0.01279   0.02441   1.05468
   D68        2.48566   0.00000   0.04428  -0.02268   0.02159   2.50725
   D69        0.35989   0.00004   0.04482  -0.01892   0.02587   0.38576
   D70       -1.63842  -0.00003   0.04442  -0.01657   0.02784  -1.61057
   D71       -0.95139   0.00002  -0.00007  -0.00191  -0.00198  -0.95336
   D72       -3.01783   0.00004  -0.00023  -0.00082  -0.00105  -3.01888
   D73        1.11883   0.00000  -0.00018  -0.00337  -0.00355   1.11528
   D74       -3.08686   0.00000  -0.00013  -0.00270  -0.00282  -3.08969
   D75        1.12988   0.00002  -0.00028  -0.00161  -0.00190   1.12798
   D76       -1.01665  -0.00002  -0.00023  -0.00416  -0.00440  -1.02104
   D77        1.12872  -0.00001  -0.00017  -0.00238  -0.00255   1.12617
   D78       -0.93772   0.00001  -0.00033  -0.00130  -0.00163  -0.93935
   D79       -3.08425  -0.00003  -0.00027  -0.00385  -0.00412  -3.08837
   D80       -3.09082   0.00002   0.00001   0.00108   0.00108  -3.08973
   D81        1.07645   0.00001   0.00004   0.00075   0.00079   1.07724
   D82       -1.02443   0.00002  -0.00001   0.00075   0.00074  -1.02369
   D83       -1.03262  -0.00004  -0.00002  -0.00024  -0.00026  -1.03288
   D84        3.13464  -0.00005   0.00002  -0.00057  -0.00055   3.13409
   D85        1.03376  -0.00004  -0.00004  -0.00057  -0.00061   1.03316
   D86        1.11862   0.00005  -0.00007   0.00177   0.00170   1.12032
   D87       -0.99730   0.00004  -0.00003   0.00144   0.00140  -0.99590
   D88       -3.09818   0.00005  -0.00009   0.00144   0.00135  -3.09683
   D89        1.43616  -0.00012   0.00102   0.00197   0.00300   1.43916
   D90       -0.72864   0.00014   0.00183   0.00328   0.00510  -0.72353
   D91       -2.77076   0.00003   0.00135   0.00344   0.00479  -2.76597
   D92       -0.63625  -0.00008   0.00122   0.00303   0.00425  -0.63200
   D93       -2.80106   0.00018   0.00203   0.00433   0.00636  -2.79470
   D94        1.44000   0.00006   0.00155   0.00450   0.00605   1.44605
   D95       -2.76317  -0.00012   0.00118   0.00189   0.00307  -2.76010
   D96        1.35521   0.00014   0.00198   0.00319   0.00517   1.36039
   D97       -0.68691   0.00002   0.00150   0.00336   0.00486  -0.68205
   D98       -3.10219   0.00008   0.00006   0.00108   0.00113  -3.10106
   D99        0.01186  -0.00001   0.00019  -0.00016   0.00003   0.01189
   D100      -2.86506   0.00030   0.00024   0.02775   0.02799  -2.83707
   D101      -0.78745   0.00003  -0.00002   0.02174   0.02173  -0.76573
   D102       1.25201   0.00013   0.00009   0.01996   0.02005   1.27206
   D103      -0.61757   0.00052  -0.00026   0.02420   0.02393  -0.59364
   D104       1.46004   0.00026  -0.00052   0.01819   0.01767   1.47770
   D105      -2.78368   0.00036  -0.00042   0.01641   0.01599  -2.76770
   D106       1.32103   0.00018  -0.00011   0.02662   0.02651   1.34754
   D107      -2.88455  -0.00009  -0.00037   0.02061   0.02025  -2.86430
   D108      -0.84508   0.00001  -0.00026   0.01883   0.01857  -0.82652
   D109      -0.52371  -0.00011  -0.00757  -0.03475  -0.04232  -0.56603
   D110       2.64529  -0.00003  -0.00770  -0.03347  -0.04117   2.60412
   D111      -2.76950  -0.00014  -0.00732  -0.03108  -0.03841  -2.80790
   D112       0.39951  -0.00006  -0.00746  -0.02980  -0.03726   0.36225
   D113       1.55530   0.00006  -0.00725  -0.03441  -0.04167   1.51364
   D114      -1.55888   0.00014  -0.00739  -0.03313  -0.04052  -1.59940
         Item               Value     Threshold  Converged?
 Maximum Force            0.000796     0.000450     NO 
 RMS     Force            0.000148     0.000300     YES
 Maximum Displacement     0.206877     0.001800     NO 
 RMS     Displacement     0.041967     0.001200     NO 
 Predicted change in Energy=-5.002980D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 20:28:13 2021, MaxMem=  4294967296 cpu:         2.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.734350    0.546776    0.700512
      2          6           0        4.005023    0.161155   -0.092513
      3          6           0        3.693955   -0.431846   -1.462306
      4          1           0        3.025187   -1.285357   -1.406083
      5          1           0        4.612913   -0.771876   -1.927318
      6          1           0        3.247098    0.306086   -2.124105
      7          6           0        5.003667    1.307872   -0.192736
      8          1           0        5.219992    1.733058    0.782506
      9          1           0        4.646543    2.101746   -0.838613
     10          1           0        5.933431    0.933004   -0.607792
     11          6           0        1.822218    1.482929   -0.054148
     12          8           0        0.735696    1.139164   -0.474891
     13          7           0        1.935528   -0.642782    1.056523
     14          1           0        2.471465   -1.486340    0.923047
     15          1           0        1.702448   -0.617280    2.038259
     16         29           0        0.174871   -0.802402    0.053635
     17          1           0       -4.433664   -0.359137    0.060643
     18          1           0       -3.816671   -1.079966   -2.224401
     19          1           0       -3.685650    0.601864   -2.734807
     20          6           0       -4.175588   -0.074006   -2.037562
     21          6           0       -3.971040    0.377125   -0.593310
     22          1           0       -4.248977    2.464781   -1.071874
     23          6           0       -4.661004    1.724873   -0.389374
     24          1           0       -4.558872    2.097403    0.620378
     25          8           0       -3.061017    0.984328    2.024499
     26          6           0       -2.470861    0.458549   -0.231319
     27          1           0       -5.236011   -0.065577   -2.265536
     28          7           0       -1.625033   -0.581165   -0.844618
     29          6           0       -2.163359    0.430677    1.256591
     30          8           0       -1.141513   -0.045162    1.693175
     31          1           0       -2.771527    0.954941    2.939949
     32          1           0       -5.719706    1.628105   -0.606866
     33         17           0        0.267042   -3.070815   -0.211494
     34          1           0        4.466273   -0.611902    0.518571
     35          1           0        3.045708    1.063610    1.601099
     36          8           0        2.286102    2.684980   -0.215962
     37          1           0        1.662994    3.224088   -0.711038
     38          1           0       -2.082441    1.415064   -0.576865
     39          1           0       -2.071280   -1.485165   -0.784538
     40          1           0       -1.510727   -0.390648   -1.828095
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546675   0.000000
     3  C    2.560533   1.524713   0.000000
     4  H    2.806963   2.185851   1.085768   0.000000
     5  H    3.489030   2.146296   1.084592   1.748205   0.000000
     6  H    2.880851   2.173205   1.087291   1.759968   1.751050
     7  C    2.554792   1.523907   2.520669   3.480148   2.736204
     8  H    2.755432   2.170872   3.472000   4.326421   3.739838
     9  H    2.905739   2.175800   2.777680   3.797799   3.073127
    10  H    3.477780   2.140098   2.758308   3.743832   2.528148
    11  C    1.509264   2.552097   3.025339   3.307305   4.047331
    12  O    2.393138   3.433834   3.492043   3.462252   4.560091
    13  N    1.476451   2.499882   3.079133   2.768518   4.011030
    14  H    2.062084   2.469292   2.880338   2.402468   3.636046
    15  H    2.051686   3.232337   4.031680   3.749595   4.921433
    16  Cu   2.964737   3.952198   3.849590   3.238568   4.860177
    17  H    7.253312   8.456099   8.269393   7.657913   9.271618
    18  H    7.356445   8.201478   7.576962   6.893682   8.440442
    19  H    7.281542   8.143857   7.559523   7.096651   8.450169
    20  C    7.458529   8.411951   7.898650   7.329208   8.816854
    21  C    6.831179   7.994688   7.756400   7.236826   8.762650
    22  H    7.455666   8.625217   8.463632   8.190769   9.473164
    23  C    7.567498   8.810981   8.695284   8.317014   9.726488
    24  H    7.456671   8.808948   8.879405   8.547956   9.942090
    25  O    5.960761   7.422148   7.732594   7.345900   8.808536
    26  C    5.288697   6.484196   6.349259   5.884541   7.387165
    27  H    8.526375   9.495797   8.973496   8.394874   9.880008
    28  N    4.760662   5.728372   5.356816   4.736632   6.334081
    29  C    4.930543   6.319942   6.514943   6.079113   7.582959
    30  O    4.044513   5.451430   5.786911   5.338996   6.837361
    31  H    5.957881   7.466428   7.943896   7.583457   9.011222
    32  H    8.622619   9.848191   9.674306   9.252035  10.689551
    33  Cl   4.472844   4.942903   4.502490   3.496036   5.207280
    34  H    2.091697   1.088022   2.133722   2.496911   2.455497
    35  H    1.084028   2.145468   3.470024   3.815916   4.274911
    36  O    2.369127   3.056079   3.640059   4.210250   4.504735
    37  H    3.210650   3.905027   4.249125   4.761696   5.113618
    38  H    5.058368   6.234108   6.128771   5.836757   7.171763
    39  H    5.424780   6.333303   5.899727   5.138114   6.818589
    40  H    5.029244   5.808635   5.217683   4.642533   6.136298
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.796300   0.000000
     8  H    3.791695   1.085669   0.000000
     9  H    2.614446   1.083942   1.758636   0.000000
    10  H    3.147796   1.085016   1.755566   1.753659   0.000000
    11  C    2.774881   3.189274   3.508194   2.995852   4.184617
    12  O    3.117863   4.280613   4.694962   4.043956   5.203520
    13  N    3.568888   3.844369   4.062930   4.298089   4.608283
    14  H    3.619327   3.932510   4.235407   4.550688   4.492427
    15  H    4.534735   4.425110   4.412949   4.933274   5.225532
    16  Cu   3.925541   5.275531   5.693247   5.406110   6.050631
    17  H    8.013099   9.586780   9.904113   9.450649  10.468673
    18  H    7.199169   9.360972   9.930553   9.147114  10.086128
    19  H    6.965877   9.081013   9.641657   8.675865   9.857007
    20  C    7.432915   9.464232   9.974727   9.165226  10.259171
    21  C    7.379018   9.031728   9.391831   8.791884   9.920069
    22  H    7.871359   9.366042   9.676545   8.905980  10.307432
    23  C    8.219509   9.675661   9.950249   9.326000  10.626233
    24  H    8.466060   9.629468   9.786992   9.320318  10.627919
    25  O    7.580451   8.370181   8.407036   8.297741   9.371856
    26  C    6.025026   7.522726   7.861389   7.329826   8.426089
    27  H    8.492424  10.537261  11.038734  10.217547  11.335860
    28  N    5.114877   6.923372   7.406587   6.821343   7.712275
    29  C    6.381040   7.364528   7.512311   7.318272   8.323837
    30  O    5.827084   6.568912   6.667843   6.672388   7.503739
    31  H    7.892369   8.389989   8.314108   8.403597   9.400173
    32  H    9.189849  10.736143  11.028071  10.379651  11.673850
    33  Cl   4.893084   6.450494   6.971151   6.806518   6.949502
    34  H    3.051692   2.116668   2.477215   3.039462   2.409976
    35  H    3.806776   2.666667   2.417802   3.097191   3.638022
    36  O    3.197445   3.046657   3.242036   2.509887   4.065213
    37  H    3.608446   3.885951   4.135949   3.190218   4.847305
    38  H    5.659308   7.097321   7.434685   6.768993   8.030414
    39  H    5.769590   7.629296   8.122514   7.615641   8.363862
    40  H    4.817672   6.927965   7.525154   6.715882   7.658766
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214796   0.000000
    13  N    2.401057   2.638211   0.000000
    14  H    3.192646   3.443892   1.008283   0.000000
    15  H    2.967051   3.214907   1.009347   1.609457   0.000000
    16  Cu   2.819238   2.088909   2.032530   2.549116   2.511273
    17  H    6.522457   5.408696   6.452817   7.049478   6.452091
    18  H    6.563193   5.358113   6.636520   7.043595   6.988922
    19  H    6.188604   4.994419   6.893546   7.459931   7.300690
    20  C    6.506278   5.294755   6.873326   7.412369   7.173477
    21  C    5.922444   4.769496   6.216889   6.875880   6.332651
    22  H    6.233716   5.192361   7.241210   8.047075   7.388605
    23  C    6.496390   5.429065   7.156162   7.931359   7.202264
    24  H    6.445996   5.490927   7.062299   7.896864   6.970223
    25  O    5.330606   4.548181   5.343213   6.158389   5.025528
    26  C    4.417157   3.287031   4.720989   5.435232   4.870821
    27  H    7.556898   6.349732   7.924659   8.461136   8.183473
    28  N    4.094981   2.944363   4.036798   4.552503   4.402774
    29  C    4.325517   3.450290   4.241841   5.026709   4.080892
    30  O    3.764559   3.102749   3.198540   3.965313   2.921389
    31  H    5.508709   4.898538   5.315673   6.125089   4.827149
    32  H    7.563543   6.475237   8.156372   8.895824   8.193095
    33  Cl   4.814552   4.244165   3.207345   2.942317   3.625136
    34  H    3.421600   4.239151   2.587472   2.215287   3.154078
    35  H    2.100619   3.106702   2.107329   2.700324   2.195643
    36  O    1.298576   2.204620   3.579960   4.328002   4.040678
    37  H    1.867751   2.294026   4.260426   5.050940   4.724013
    38  H    3.940076   2.833446   4.800704   5.604100   5.029381
    39  H    4.949988   3.855139   4.489279   4.853080   4.791913
    40  H    4.214938   3.036100   4.501252   4.962578   5.032350
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.629809   0.000000
    18  H    4.604226   2.474208   0.000000
    19  H    4.964977   3.049195   1.762451   0.000000
    20  C    4.881614   2.133160   1.084290   1.087653   0.000000
    21  C    4.358716   1.088007   2.192579   2.172088   1.526835
    22  H    5.613527   3.048150   3.752391   2.559911   2.717237
    23  C    5.474401   2.144131   3.456493   2.777323   2.487593
    24  H    5.580178   2.522612   4.328892   3.775767   3.453487
    25  O    4.188995   2.746960   4.783877   4.815334   4.343119
    26  C    2.944672   2.146264   2.854927   2.786343   2.540122
    27  H    5.932884   2.478114   1.745051   1.751945   1.084685
    28  N    2.023724   2.959257   2.637400   3.036201   2.861058
    29  C    2.904291   2.684844   4.139178   4.275270   3.892970
    30  O    2.234809   3.688089   4.855378   5.147651   4.808830
    31  H    4.483338   3.574899   5.648334   5.758744   5.273114
    32  H    6.410122   2.459391   3.683966   3.117480   2.707097
    33  Cl   2.285714   5.433590   4.969104   5.956464   5.661480
    34  H    4.320716   8.915294   8.737857   8.860674   9.028006
    35  H    3.757439   7.767768   8.143808   8.020254   8.165852
    36  O    4.085561   7.382305   7.446643   6.807774   7.258352
    37  H    4.360259   7.113666   7.130350   6.291240   6.835652
    38  H    3.226475   3.013712   3.456458   2.808610   2.955034
    39  H    2.492768   2.750115   2.298648   3.281072   2.826580
    40  H    2.559627   3.480213   2.439179   2.556853   2.691769
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159763   0.000000
    23  C    1.527765   1.087674   0.000000
    24  H    2.185850   1.759181   1.081114   0.000000
    25  O    2.837211   3.631875   2.989172   2.335393   0.000000
    26  C    1.545382   2.809483   2.534815   2.787655   2.390281
    27  H    2.143006   2.966779   2.656375   3.669537   4.923140
    28  N    2.546611   4.026725   3.839555   4.234188   3.569965
    29  C    2.587028   3.729495   3.259199   2.986842   1.304608
    30  O    3.662317   4.858152   4.456103   4.173706   2.203207
    31  H    3.775794   4.534004   3.904780   3.143283   0.960581
    32  H    2.150108   1.754794   1.085134   1.753255   3.795676
    33  Cl   5.476808   7.195659   6.878656   7.119827   5.702616
    34  H    8.567538   9.378223   9.465309   9.423584   7.840654
    35  H    7.383864   7.894333   7.987031   7.736935   6.121898
    36  O    6.679852   6.594569   7.015281   6.920866   6.041818
    37  H    6.313589   5.971446   6.507232   6.461711   5.900506
    38  H    2.155086   2.457808   2.603867   2.834023   2.812515
    39  H    2.667168   4.519624   4.143329   4.582215   3.868936
    40  H    2.857850   4.027823   4.058274   4.634285   4.374521
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472578   0.000000
    28  N    1.473963   3.914588   0.000000
    29  C    1.519609   4.700302   2.393470   0.000000
    30  O    2.392607   5.695325   2.638463   1.208800   0.000000
    31  H    3.223933   5.849120   4.242289   1.865050   2.282892
    32  H    3.473311   2.419443   4.658728   4.189739   5.389792
    33  Cl   4.466869   6.598041   3.190479   4.508056   3.842703
    34  H    7.059180  10.108612   6.242054   6.751567   5.757443
    35  H    5.844347   9.209386   5.522920   5.258675   4.332514
    36  O    5.252232   8.267316   5.134189   5.200769   4.779857
    37  H    4.996709   7.799656   5.030798   5.129882   4.932900
    38  H    1.088666   3.871551   2.065392   2.082576   2.858441
    39  H    2.060034   3.771486   1.009931   2.800917   3.012829
    40  H    2.047605   3.764939   1.008260   3.258188   3.557390
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.660987   0.000000
    33  Cl   5.947369   7.620848   0.000000
    34  H    7.791265  10.489919   4.920649   0.000000
    35  H    5.970305   9.056834   5.300938   2.448921   0.000000
    36  O    6.207449   8.084724   6.099656   4.020213   2.550990
    37  H    6.176060   7.553958   6.467151   4.907660   3.453337
    38  H    3.613105   3.643622   5.077074   6.942206   5.582558
    39  H    4.507356   4.799482   2.882779   6.723115   6.194440
    40  H    5.112187   4.825169   3.599606   6.424976   5.885179
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961251   0.000000
    38  H    4.563673   4.161593   0.000000
    39  H    6.058066   6.010597   2.907676   0.000000
    40  H    5.145325   4.938283   2.270028   1.612823   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.38D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.728666   -0.628160    0.656096
      2          6           0       -3.997101   -0.172338   -0.102524
      3          6           0       -3.681831    0.554914   -1.405006
      4          1           0       -3.018184    1.402026   -1.260558
      5          1           0       -4.600110    0.934671   -1.839619
      6          1           0       -3.227203   -0.111617   -2.133877
      7          6           0       -4.988725   -1.308520   -0.321763
      8          1           0       -5.208024   -1.829247    0.605291
      9          1           0       -4.623600   -2.032745   -1.040868
     10          1           0       -5.918280   -0.899096   -0.703284
     11          6           0       -1.807154   -1.480397   -0.181989
     12          8           0       -0.720280   -1.091196   -0.560083
     13          7           0       -1.938507    0.524323    1.132896
     14          1           0       -2.478428    1.374238    1.080326
     15          1           0       -1.710694    0.402934    2.108677
     16         29           0       -0.173280    0.791314    0.161367
     17          1           0        4.437563    0.372770    0.152276
     18          1           0        3.829120    1.313146   -2.053896
     19          1           0        3.710353   -0.310534   -2.729018
     20          6           0        4.192643    0.295453   -1.965366
     21          6           0        3.982685   -0.297461   -0.574110
     22          1           0        4.274967   -2.326059   -1.255242
     23          6           0        4.679071   -1.655282   -0.500395
     24          1           0        4.573475   -2.126453    0.466898
     25          8           0        3.061690   -1.165411    1.965219
     26          6           0        2.481017   -0.421881   -0.231011
     27          1           0        5.254336    0.314980   -2.186654
     28          7           0        1.632755    0.669162   -0.743496
     29          6           0        2.165178   -0.542993    1.250471
     30          8           0        1.138290   -0.117867    1.725831
     31          1           0        2.767005   -1.228253    2.877320
     32          1           0        5.738394   -1.532123   -0.700852
     33         17           0       -0.276722    3.074337    0.121481
     34          1           0       -4.466038    0.534093    0.579271
     35          1           0       -3.042071   -1.233172    1.499219
     36          8           0       -2.263386   -2.662847   -0.464764
     37          1           0       -1.634546   -3.147150   -1.006994
     38          1           0        2.099880   -1.341436   -0.671858
     39          1           0        2.073583    1.565012   -0.591556
     40          1           0        1.524935    0.576366   -1.741671
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5177631      0.1969477      0.1718245
 Leave Link  202 at Wed Aug  4 20:28:13 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2169.1151819175 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2738
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.51D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     183
 GePol: Fraction of low-weight points (<1% of avg)   =       6.68%
 GePol: Cavity surface area                          =    367.513 Ang**2
 GePol: Cavity volume                                =    400.287 Ang**3
 Leave Link  301 at Wed Aug  4 20:28:13 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.07D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   599   599   599   599   599 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 20:28:14 2021, MaxMem=  4294967296 cpu:        14.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 20:28:14 2021, MaxMem=  4294967296 cpu:         3.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26755.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999756   -0.021998    0.002209    0.000287 Ang=  -2.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75656267037    
 Leave Link  401 at Wed Aug  4 20:28:20 2021, MaxMem=  4294967296 cpu:        91.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22489932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2720.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.49D-15 for   2714    675.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   2720.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.13D-11 for   2211   2156.
 E= -2905.09912792796    
 DIIS: error= 1.51D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09912792796     IErMin= 1 ErrMin= 1.51D-03
 ErrMax= 1.51D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-02 BMatP= 1.80D-02
 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.51D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.469 Goal=   None    Shift=    0.000
 Gap=     0.468 Goal=   None    Shift=    0.000
 GapD=    0.468 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.59D-03 MaxDP=3.62D-01              OVMax= 1.52D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.44D-03    CP:  9.81D-01
 E= -2905.10564310921     Delta-E=       -0.006515181248 Rises=F Damp=F
 DIIS: error= 2.71D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10564310921     IErMin= 2 ErrMin= 2.71D-04
 ErrMax= 2.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-04 BMatP= 1.80D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03
 Coeff-Com: -0.107D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.107D+00 0.111D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.52D-04 MaxDP=2.68D-02 DE=-6.52D-03 OVMax= 4.55D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.33D-04    CP:  9.82D-01  1.04D+00
 E= -2905.10586765555     Delta-E=       -0.000224546340 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10586765555     IErMin= 3 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-04 BMatP= 4.45D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
 Coeff-Com: -0.506D-01 0.412D+00 0.639D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.505D-01 0.411D+00 0.639D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.48D-05 MaxDP=7.12D-03 DE=-2.25D-04 OVMax= 1.70D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.80D-05    CP:  9.83D-01  1.04D+00  1.05D+00
 E= -2905.10588945760     Delta-E=       -0.000021802054 Rises=F Damp=F
 DIIS: error= 8.76D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10588945760     IErMin= 4 ErrMin= 8.76D-05
 ErrMax= 8.76D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-05 BMatP= 1.35D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.404D-03-0.555D-01 0.339D+00 0.717D+00
 Coeff:     -0.404D-03-0.555D-01 0.339D+00 0.717D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=4.81D-03 DE=-2.18D-05 OVMax= 8.95D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.02D-05    CP:  9.83D-01  1.03D+00  1.14D+00  9.17D-01
 E= -2905.10589727246     Delta-E=       -0.000007814862 Rises=F Damp=F
 DIIS: error= 5.89D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10589727246     IErMin= 5 ErrMin= 5.89D-05
 ErrMax= 5.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 3.96D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.302D-02-0.562D-01 0.133D+00 0.365D+00 0.555D+00
 Coeff:      0.302D-02-0.562D-01 0.133D+00 0.365D+00 0.555D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.81D-06 MaxDP=8.27D-04 DE=-7.81D-06 OVMax= 2.74D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.34D-06    CP:  9.83D-01  1.03D+00  1.14D+00  9.20D-01  9.17D-01
 E= -2905.10589833289     Delta-E=       -0.000001060431 Rises=F Damp=F
 DIIS: error= 4.93D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10589833289     IErMin= 6 ErrMin= 4.93D-05
 ErrMax= 4.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-07 BMatP= 4.40D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-02-0.105D-01-0.238D-01-0.160D-01 0.230D+00 0.820D+00
 Coeff:      0.128D-02-0.105D-01-0.238D-01-0.160D-01 0.230D+00 0.820D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.36D-06 MaxDP=4.60D-04 DE=-1.06D-06 OVMax= 3.81D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.35D-06    CP:  9.83D-01  1.03D+00  1.15D+00  9.32D-01  1.03D+00
                    CP:  1.25D+00
 E= -2905.10589909949     Delta-E=       -0.000000766599 Rises=F Damp=F
 DIIS: error= 4.43D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10589909949     IErMin= 7 ErrMin= 4.43D-05
 ErrMax= 4.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-07 BMatP= 9.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.230D-03 0.109D-01-0.485D-01-0.109D+00-0.450D-01 0.404D+00
 Coeff-Com:  0.788D+00
 Coeff:     -0.230D-03 0.109D-01-0.485D-01-0.109D+00-0.450D-01 0.404D+00
 Coeff:      0.788D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.33D-06 MaxDP=2.62D-04 DE=-7.67D-07 OVMax= 3.76D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.35D-06    CP:  9.83D-01  1.03D+00  1.15D+00  9.34D-01  1.14D+00
                    CP:  1.43D+00  1.26D+00
 E= -2905.10589970520     Delta-E=       -0.000000605704 Rises=F Damp=F
 DIIS: error= 3.88D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10589970520     IErMin= 8 ErrMin= 3.88D-05
 ErrMax= 3.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-07 BMatP= 4.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.782D-03 0.873D-02 0.379D-02-0.111D-01-0.140D+00-0.385D+00
 Coeff-Com:  0.113D+00 0.141D+01
 Coeff:     -0.782D-03 0.873D-02 0.379D-02-0.111D-01-0.140D+00-0.385D+00
 Coeff:      0.113D+00 0.141D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.74D-06 MaxDP=4.17D-04 DE=-6.06D-07 OVMax= 6.44D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  9.83D-01  1.03D+00  1.15D+00  9.31D-01  1.20D+00
                    CP:  1.66D+00  1.67D+00  2.00D+00
 E= -2905.10590053011     Delta-E=       -0.000000824912 Rises=F Damp=F
 DIIS: error= 2.95D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10590053011     IErMin= 9 ErrMin= 2.95D-05
 ErrMax= 2.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-07 BMatP= 2.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.295D-03-0.124D-01 0.507D-01 0.115D+00 0.518D-01-0.422D+00
 Coeff-Com: -0.839D+00 0.132D-01 0.204D+01
 Coeff:      0.295D-03-0.124D-01 0.507D-01 0.115D+00 0.518D-01-0.422D+00
 Coeff:     -0.839D+00 0.132D-01 0.204D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.91D-06 MaxDP=4.47D-04 DE=-8.25D-07 OVMax= 1.17D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.81D-06    CP:  9.83D-01  1.03D+00  1.15D+00  9.27D-01  1.25D+00
                    CP:  1.79D+00  2.33D+00  3.00D+00  2.45D+00
 E= -2905.10590151818     Delta-E=       -0.000000988067 Rises=F Damp=F
 DIIS: error= 1.39D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10590151818     IErMin=10 ErrMin= 1.39D-05
 ErrMax= 1.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-08 BMatP= 1.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.718D-03-0.130D-01 0.237D-01 0.670D-01 0.126D+00 0.479D-01
 Coeff-Com: -0.500D+00-0.955D+00 0.100D+01 0.120D+01
 Coeff:      0.718D-03-0.130D-01 0.237D-01 0.670D-01 0.126D+00 0.479D-01
 Coeff:     -0.500D+00-0.955D+00 0.100D+01 0.120D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.28D-06 MaxDP=3.66D-04 DE=-9.88D-07 OVMax= 9.65D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.91D-06    CP:  9.83D-01  1.03D+00  1.15D+00  9.30D-01  1.27D+00
                    CP:  1.90D+00  2.74D+00  3.00D+00  3.00D+00  1.98D+00
 E= -2905.10590185348     Delta-E=       -0.000000335302 Rises=F Damp=F
 DIIS: error= 3.14D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10590185348     IErMin=11 ErrMin= 3.14D-06
 ErrMax= 3.14D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-09 BMatP= 6.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-03-0.556D-03-0.379D-02-0.567D-02 0.136D-01 0.865D-01
 Coeff-Com:  0.357D-01-0.185D+00-0.163D+00 0.249D+00 0.974D+00
 Coeff:      0.101D-03-0.556D-03-0.379D-02-0.567D-02 0.136D-01 0.865D-01
 Coeff:      0.357D-01-0.185D+00-0.163D+00 0.249D+00 0.974D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.91D-07 MaxDP=1.11D-04 DE=-3.35D-07 OVMax= 2.12D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.26D-07    CP:  9.83D-01  1.03D+00  1.15D+00  9.34D-01  1.27D+00
                    CP:  1.90D+00  2.80D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.18D+00
 E= -2905.10590186990     Delta-E=       -0.000000016422 Rises=F Damp=F
 DIIS: error= 1.50D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10590186990     IErMin=12 ErrMin= 1.50D-06
 ErrMax= 1.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 6.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.492D-04 0.141D-02-0.439D-02-0.104D-01-0.104D-01 0.278D-01
 Coeff-Com:  0.724D-01 0.473D-01-0.185D+00-0.519D-01 0.384D+00 0.730D+00
 Coeff:     -0.492D-04 0.141D-02-0.439D-02-0.104D-01-0.104D-01 0.278D-01
 Coeff:      0.724D-01 0.473D-01-0.185D+00-0.519D-01 0.384D+00 0.730D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.99D-07 MaxDP=6.72D-05 DE=-1.64D-08 OVMax= 3.67D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.49D-07    CP:  9.83D-01  1.03D+00  1.15D+00  9.35D-01  1.27D+00
                    CP:  1.92D+00  2.80D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.25D+00  1.06D+00
 E= -2905.10590187158     Delta-E=       -0.000000001683 Rises=F Damp=F
 DIIS: error= 1.55D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10590187158     IErMin=12 ErrMin= 1.50D-06
 ErrMax= 1.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-10 BMatP= 1.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-04 0.224D-03 0.197D-03-0.981D-04-0.246D-02-0.123D-01
 Coeff-Com:  0.204D-03 0.341D-01 0.116D-01-0.450D-01-0.125D+00 0.578D-01
 Coeff-Com:  0.108D+01
 Coeff:     -0.212D-04 0.224D-03 0.197D-03-0.981D-04-0.246D-02-0.123D-01
 Coeff:      0.204D-03 0.341D-01 0.116D-01-0.450D-01-0.125D+00 0.578D-01
 Coeff:      0.108D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=2.82D-05 DE=-1.68D-09 OVMax= 1.60D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.22D-08    CP:  9.83D-01  1.03D+00  1.15D+00  9.36D-01  1.27D+00
                    CP:  1.91D+00  2.81D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.26D+00  1.10D+00  1.50D+00
 E= -2905.10590187267     Delta-E=       -0.000000001082 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10590187267     IErMin=14 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-10 BMatP= 6.88D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-04-0.944D-03 0.286D-02 0.694D-02 0.705D-02-0.165D-01
 Coeff-Com: -0.500D-01-0.317D-01 0.122D+00 0.358D-01-0.252D+00-0.491D+00
 Coeff-Com: -0.336D-02 0.167D+01
 Coeff:      0.327D-04-0.944D-03 0.286D-02 0.694D-02 0.705D-02-0.165D-01
 Coeff:     -0.500D-01-0.317D-01 0.122D+00 0.358D-01-0.252D+00-0.491D+00
 Coeff:     -0.336D-02 0.167D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=3.57D-05 DE=-1.08D-09 OVMax= 3.19D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.65D-08    CP:  9.83D-01  1.03D+00  1.15D+00  9.35D-01  1.27D+00
                    CP:  1.91D+00  2.82D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.27D+00  1.17D+00  1.88D+00  2.04D+00
 E= -2905.10590187445     Delta-E=       -0.000000001784 Rises=F Damp=F
 DIIS: error= 9.87D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10590187445     IErMin=15 ErrMin= 9.87D-07
 ErrMax= 9.87D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-10 BMatP= 4.95D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-04-0.708D-03 0.136D-02 0.375D-02 0.629D-02 0.285D-02
 Coeff-Com: -0.271D-01-0.499D-01 0.561D-01 0.606D-01-0.197D-01-0.310D+00
 Coeff-Com: -0.102D+01 0.884D+00 0.141D+01
 Coeff:      0.366D-04-0.708D-03 0.136D-02 0.375D-02 0.629D-02 0.285D-02
 Coeff:     -0.271D-01-0.499D-01 0.561D-01 0.606D-01-0.197D-01-0.310D+00
 Coeff:     -0.102D+01 0.884D+00 0.141D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=3.81D-05 DE=-1.78D-09 OVMax= 4.44D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.86D-08    CP:  9.83D-01  1.03D+00  1.15D+00  9.35D-01  1.27D+00
                    CP:  1.90D+00  2.82D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.28D+00  1.17D+00  2.39D+00  3.00D+00  2.02D+00
 E= -2905.10590187589     Delta-E=       -0.000000001442 Rises=F Damp=F
 DIIS: error= 4.68D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10590187589     IErMin=16 ErrMin= 4.68D-07
 ErrMax= 4.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-05 0.246D-03-0.113D-02-0.265D-02-0.739D-03 0.115D-01
 Coeff-Com:  0.194D-01-0.775D-02-0.487D-01 0.913D-02 0.156D+00 0.149D+00
 Coeff-Com: -0.593D+00-0.548D+00 0.802D+00 0.106D+01
 Coeff:     -0.224D-05 0.246D-03-0.113D-02-0.265D-02-0.739D-03 0.115D-01
 Coeff:      0.194D-01-0.775D-02-0.487D-01 0.913D-02 0.156D+00 0.149D+00
 Coeff:     -0.593D+00-0.548D+00 0.802D+00 0.106D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.35D-07 MaxDP=2.17D-05 DE=-1.44D-09 OVMax= 3.20D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.15D-08    CP:  9.83D-01  1.03D+00  1.15D+00  9.35D-01  1.27D+00
                    CP:  1.89D+00  2.83D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.29D+00  1.15D+00  2.61D+00  3.00D+00  2.86D+00
                    CP:  1.99D+00
 E= -2905.10590187646     Delta-E=       -0.000000000572 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10590187646     IErMin=17 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-11 BMatP= 1.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.816D-05 0.243D-03-0.737D-03-0.185D-02-0.144D-02 0.382D-02
 Coeff-Com:  0.135D-01 0.654D-02-0.304D-01-0.858D-02 0.663D-01 0.124D+00
 Coeff-Com: -0.334D-01-0.396D+00 0.316D-01 0.416D+00 0.810D+00
 Coeff:     -0.816D-05 0.243D-03-0.737D-03-0.185D-02-0.144D-02 0.382D-02
 Coeff:      0.135D-01 0.654D-02-0.304D-01-0.858D-02 0.663D-01 0.124D+00
 Coeff:     -0.334D-01-0.396D+00 0.316D-01 0.416D+00 0.810D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.57D-08 MaxDP=3.79D-06 DE=-5.72D-10 OVMax= 7.78D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  9.83D-01  1.03D+00  1.15D+00  9.35D-01  1.28D+00
                    CP:  1.89D+00  2.83D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.29D+00  1.16D+00  2.68D+00  3.00D+00  3.00D+00
                    CP:  2.24D+00  1.08D+00
 E= -2905.10590187653     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 4.33D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10590187653     IErMin=18 ErrMin= 4.33D-08
 ErrMax= 4.33D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-12 BMatP= 1.97D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-06-0.355D-04 0.185D-03 0.457D-03 0.152D-04-0.220D-02
 Coeff-Com: -0.339D-02 0.229D-02 0.883D-02-0.295D-02-0.313D-01-0.245D-01
 Coeff-Com:  0.136D+00 0.106D+00-0.190D+00-0.233D+00 0.566D-01 0.118D+01
 Coeff:     -0.296D-06-0.355D-04 0.185D-03 0.457D-03 0.152D-04-0.220D-02
 Coeff:     -0.339D-02 0.229D-02 0.883D-02-0.295D-02-0.313D-01-0.245D-01
 Coeff:      0.136D+00 0.106D+00-0.190D+00-0.233D+00 0.566D-01 0.118D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=3.32D-06 DE=-6.18D-11 OVMax= 2.36D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.82D-09    CP:  9.83D-01  1.03D+00  1.15D+00  9.35D-01  1.28D+00
                    CP:  1.89D+00  2.83D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.29D+00  1.15D+00  2.70D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00  1.15D+00  1.56D+00
 E= -2905.10590187636     Delta-E=        0.000000000163 Rises=F Damp=F
 DIIS: error= 2.07D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10590187653     IErMin=19 ErrMin= 2.07D-08
 ErrMax= 2.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.89D-13 BMatP= 3.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-05-0.484D-04 0.158D-03 0.366D-03 0.339D-03-0.102D-02
 Coeff-Com: -0.251D-02-0.131D-02 0.633D-02 0.147D-02-0.140D-01-0.247D-01
 Coeff-Com:  0.108D-01 0.817D-01-0.135D-01-0.910D-01-0.147D+00 0.438D-01
 Coeff-Com:  0.115D+01
 Coeff:      0.155D-05-0.484D-04 0.158D-03 0.366D-03 0.339D-03-0.102D-02
 Coeff:     -0.251D-02-0.131D-02 0.633D-02 0.147D-02-0.140D-01-0.247D-01
 Coeff:      0.108D-01 0.817D-01-0.135D-01-0.910D-01-0.147D+00 0.438D-01
 Coeff:      0.115D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.66D-09 MaxDP=2.03D-06 DE= 1.63D-10 OVMax= 5.78D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.28D-09    CP:  9.83D-01  1.03D+00  1.15D+00  9.35D-01  1.28D+00
                    CP:  1.89D+00  2.83D+00  3.00D+00  3.00D+00  2.24D+00
                    CP:  1.29D+00  1.16D+00  2.70D+00  3.00D+00  3.00D+00
                    CP:  2.34D+00  1.18D+00  1.82D+00  1.44D+00
 E= -2905.10590187648     Delta-E=       -0.000000000115 Rises=F Damp=F
 DIIS: error= 1.52D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10590187653     IErMin=20 ErrMin= 1.52D-08
 ErrMax= 1.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-13 BMatP= 7.89D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.520D-06-0.555D-05 0.351D-05-0.188D-05 0.860D-04 0.229D-03
 Coeff-Com:  0.693D-04-0.883D-03-0.308D-03 0.110D-02 0.359D-02-0.110D-02
 Coeff-Com: -0.307D-01-0.252D-02 0.439D-01 0.318D-01-0.584D-01-0.290D+00
 Coeff-Com:  0.350D+00 0.953D+00
 Coeff:      0.520D-06-0.555D-05 0.351D-05-0.188D-05 0.860D-04 0.229D-03
 Coeff:      0.693D-04-0.883D-03-0.308D-03 0.110D-02 0.359D-02-0.110D-02
 Coeff:     -0.307D-01-0.252D-02 0.439D-01 0.318D-01-0.584D-01-0.290D+00
 Coeff:      0.350D+00 0.953D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.43D-09 MaxDP=6.82D-07 DE=-1.15D-10 OVMax= 2.93D-07

 Error on total polarization charges =  0.01681
 SCF Done:  E(UBHandHLYP) =  -2905.10590188     A.U. after   20 cycles
            NFock= 20  Conv=0.44D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900715419766D+03 PE=-1.121227910690D+04 EE= 3.237342603336D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Aug  4 20:38:21 2021, MaxMem=  4294967296 cpu:      9566.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.17747244D+03


 **** Warning!!: The largest beta MO coefficient is  0.17588442D+03

 Leave Link  801 at Wed Aug  4 20:38:21 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 20:38:22 2021, MaxMem=  4294967296 cpu:        20.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 20:38:22 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 20:53:10 2021, MaxMem=  4294967296 cpu:     14192.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.53D+02 2.79D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.25D+01 4.35D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.60D-01 1.95D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.43D-03 7.41D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.45D-05 7.33D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.93D-07 4.63D-05.
    108 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.80D-09 5.53D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 6.06D-11 4.37D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.98D-13 4.03D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.49D-14 8.48D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.00D-16 1.15D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   871 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Wed Aug  4 22:20:06 2021, MaxMem=  4294967296 cpu:     83424.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Wed Aug  4 22:20:25 2021, MaxMem=  4294967296 cpu:       292.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Wed Aug  4 22:20:25 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Wed Aug  4 22:30:31 2021, MaxMem=  4294967296 cpu:      9681.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.19715519D-01-3.66631149D+00 3.62527167D-01
 Polarizability= 2.33942804D+02-3.60471780D+00 2.19094033D+02
                -7.24665654D+00-1.80142915D+00 1.96665037D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000096015    0.000043345    0.000017482
      2        6           0.000027956   -0.000012128    0.000016702
      3        6          -0.000098654    0.000001394    0.000011037
      4        1          -0.000081581    0.000006856   -0.000048026
      5        1          -0.000009691    0.000003933    0.000003933
      6        1          -0.000039687    0.000052554   -0.000002482
      7        6           0.000003246    0.000012404   -0.000016707
      8        1           0.000003862    0.000015125   -0.000014501
      9        1          -0.000010927    0.000021911    0.000012917
     10        1          -0.000005467    0.000008514   -0.000004709
     11        6           0.000189971    0.000074575    0.000042372
     12        8          -0.000185591    0.000030453   -0.000047914
     13        7          -0.000014069   -0.000013333   -0.000035291
     14        1          -0.000060881    0.000016405    0.000006517
     15        1          -0.000013557   -0.000037408    0.000021156
     16       29           0.000316366   -0.000210688   -0.000071885
     17        1           0.000031894   -0.000045613    0.000018369
     18        1           0.000011833    0.000008109   -0.000022141
     19        1          -0.000014906    0.000020585    0.000002122
     20        6           0.000006930   -0.000006516   -0.000020158
     21        6          -0.000023703    0.000034896    0.000032207
     22        1          -0.000005658   -0.000002685    0.000019557
     23        6          -0.000011721   -0.000007461   -0.000006817
     24        1          -0.000010180   -0.000013283    0.000009641
     25        8           0.000026532    0.000017470   -0.000062877
     26        6          -0.000008728   -0.000049893   -0.000055664
     27        1          -0.000007896    0.000001252    0.000002217
     28        7           0.000094021    0.000037555   -0.000068998
     29        6           0.000084056    0.000154198   -0.000039065
     30        8          -0.000105999   -0.000067163    0.000098404
     31        1           0.000018429    0.000000069    0.000051992
     32        1           0.000012733   -0.000004588    0.000001276
     33       17          -0.000055545    0.000020417   -0.000021926
     34        1           0.000001613   -0.000008117    0.000013198
     35        1          -0.000040703    0.000009900   -0.000000933
     36        8           0.000010052   -0.000079735    0.000000630
     37        1          -0.000017187    0.000038298    0.000003133
     38        1          -0.000030629   -0.000038967   -0.000025712
     39        1          -0.000099129   -0.000058676    0.000159844
     40        1           0.000016580    0.000026035    0.000021102
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000316366 RMS     0.000059831
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Wed Aug  4 22:30:31 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000301835 RMS     0.000063496
 Search for a local minimum.
 Step number   6 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .63496D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.28D-05 DEPred=-5.00D-05 R= 4.55D-01
 Trust test= 4.55D-01 RLast= 1.78D-01 DXMaxT set to 2.52D-01
 ITU=  0  0 -1  1  0  0
     Eigenvalues ---   -0.00055   0.00066   0.00127   0.00185   0.00202
     Eigenvalues ---    0.00251   0.00294   0.00315   0.00358   0.00456
     Eigenvalues ---    0.00539   0.00970   0.01075   0.01936   0.01952
     Eigenvalues ---    0.02016   0.02672   0.03001   0.03200   0.03347
     Eigenvalues ---    0.03560   0.03757   0.03834   0.03864   0.03971
     Eigenvalues ---    0.04260   0.04368   0.04506   0.04510   0.04684
     Eigenvalues ---    0.04703   0.04751   0.04767   0.04838   0.04841
     Eigenvalues ---    0.04884   0.04888   0.04991   0.05040   0.05060
     Eigenvalues ---    0.05114   0.05127   0.05784   0.05816   0.05905
     Eigenvalues ---    0.06397   0.07325   0.08013   0.08244   0.09391
     Eigenvalues ---    0.10056   0.12683   0.12709   0.12883   0.13131
     Eigenvalues ---    0.13186   0.13776   0.13995   0.14299   0.14455
     Eigenvalues ---    0.14983   0.15195   0.15620   0.15938   0.16090
     Eigenvalues ---    0.16131   0.17006   0.18136   0.19085   0.19406
     Eigenvalues ---    0.19822   0.20051   0.20898   0.21116   0.24638
     Eigenvalues ---    0.25590   0.26382   0.27607   0.28806   0.30479
     Eigenvalues ---    0.31191   0.31287   0.31974   0.32024   0.33950
     Eigenvalues ---    0.34173   0.34833   0.34894   0.34908   0.34981
     Eigenvalues ---    0.34992   0.35235   0.35374   0.35527   0.35550
     Eigenvalues ---    0.35726   0.35987   0.36111   0.36198   0.36286
     Eigenvalues ---    0.36539   0.36569   0.40854   0.46802   0.47057
     Eigenvalues ---    0.47525   0.47568   0.48951   0.50011   0.54905
     Eigenvalues ---    0.54993   0.81379   0.82480   0.88534
 Eigenvalue     1 is  -5.55D-04 should be greater than     0.000000 Eigenvector:
                          D55       D51       D53       D70       D69
   1                    0.35460   0.35375   0.34394  -0.25796  -0.25698
                          D68       A37       D17       D18       D23
   1                   -0.25566   0.23455  -0.14763  -0.14752  -0.14585
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.55466174D-04 EMin=-5.54801582D-04
 I=     1 Eig=   -5.55D-04 Dot1= -1.12D-05
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.12D-05.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  3.59D-06.
 Quintic linear search produced a step of -0.57711.
 Iteration  1 RMS(Cart)=  0.07922295 RMS(Int)=  0.00359810
 Iteration  2 RMS(Cart)=  0.00454067 RMS(Int)=  0.00036585
 Iteration  3 RMS(Cart)=  0.00002078 RMS(Int)=  0.00036560
 Iteration  4 RMS(Cart)=  0.00000006 RMS(Int)=  0.00036560
 ITry= 1 IFail=0 DXMaxC= 5.09D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92279  -0.00020   0.00023   0.00027   0.00051   2.92330
    R2        2.85210  -0.00007  -0.00037   0.00079   0.00097   2.85307
    R3        2.79009   0.00002  -0.00017  -0.00045  -0.00078   2.78931
    R4        2.04852  -0.00001  -0.00015  -0.00024  -0.00039   2.04812
    R5        2.88129   0.00004   0.00022   0.00067   0.00089   2.88218
    R6        2.87977   0.00003  -0.00015  -0.00016  -0.00032   2.87945
    R7        2.05606   0.00002  -0.00006   0.00016   0.00011   2.05617
    R8        2.05180   0.00004  -0.00003   0.00082   0.00079   2.05260
    R9        2.04958  -0.00001  -0.00004   0.00009   0.00005   2.04963
   R10        2.05468   0.00005   0.00015   0.00019   0.00035   2.05503
   R11        2.05162   0.00000  -0.00010  -0.00011  -0.00021   2.05141
   R12        2.04835   0.00001  -0.00007   0.00022   0.00014   2.04850
   R13        2.05038  -0.00001  -0.00001  -0.00006  -0.00007   2.05031
   R14        2.29563   0.00013   0.00052  -0.00205  -0.00102   2.29461
   R15        2.45395  -0.00004  -0.00036   0.00204   0.00168   2.45563
   R16        3.94747   0.00007  -0.00350   0.04730   0.04371   3.99118
   R17        1.90538  -0.00005  -0.00021  -0.00001  -0.00023   1.90515
   R18        1.90739   0.00003  -0.00018   0.00023   0.00004   1.90743
   R19        3.84093  -0.00012   0.00157  -0.00577  -0.00472   3.83621
   R20        3.82428   0.00000   0.00073  -0.00794  -0.00721   3.81707
   R21        4.31937  -0.00002  -0.00023  -0.00267  -0.00291   4.31647
   R22        2.05603   0.00002  -0.00016   0.00013  -0.00002   2.05601
   R23        2.04901   0.00000   0.00003  -0.00006  -0.00003   2.04898
   R24        2.05537   0.00001   0.00008  -0.00016  -0.00007   2.05529
   R25        2.88530   0.00005  -0.00018  -0.00003  -0.00020   2.88510
   R26        2.04976   0.00001   0.00001  -0.00004  -0.00003   2.04972
   R27        2.88706  -0.00001   0.00013  -0.00008   0.00006   2.88711
   R28        2.92035   0.00000  -0.00114  -0.00015  -0.00129   2.91906
   R29        2.05541  -0.00001  -0.00002   0.00000  -0.00002   2.05538
   R30        2.04301   0.00000   0.00012   0.00001   0.00013   2.04315
   R31        2.05061  -0.00001  -0.00001  -0.00006  -0.00007   2.05054
   R32        2.46535  -0.00003   0.00022  -0.00271  -0.00248   2.46287
   R33        1.81523   0.00005  -0.00001   0.00027   0.00026   1.81549
   R34        2.78539   0.00001   0.00021  -0.00001   0.00020   2.78559
   R35        2.87164   0.00004   0.00034  -0.00115  -0.00081   2.87084
   R36        2.05728  -0.00003   0.00006   0.00007   0.00012   2.05741
   R37        1.90849   0.00011   0.00012   0.00017   0.00029   1.90878
   R38        1.90534  -0.00001   0.00001   0.00004   0.00004   1.90538
   R39        2.28430  -0.00003  -0.00035   0.00224   0.00189   2.28619
   R40        1.81650   0.00003   0.00005  -0.00027  -0.00022   1.81628
    A1        1.97663  -0.00018  -0.00187  -0.00436  -0.00607   1.97056
    A2        1.94685  -0.00002  -0.00093  -0.00663  -0.00744   1.93941
    A3        1.88480   0.00014   0.00079   0.00213   0.00282   1.88762
    A4        1.86851   0.00010   0.00022   0.00055   0.00027   1.86877
    A5        1.86843   0.00000   0.00051   0.00498   0.00560   1.87403
    A6        1.91687  -0.00005   0.00142   0.00402   0.00558   1.92245
    A7        1.97142  -0.00028  -0.00152  -0.00033  -0.00184   1.96957
    A8        1.96545   0.00011   0.00026   0.00008   0.00034   1.96579
    A9        1.81055   0.00006   0.00013  -0.00005   0.00009   1.81063
   A10        1.94687   0.00010  -0.00039   0.00073   0.00034   1.94721
   A11        1.89097   0.00008   0.00149  -0.00085   0.00064   1.89161
   A12        1.86897  -0.00006   0.00025   0.00033   0.00058   1.86955
   A13        1.96587   0.00006   0.00115  -0.00062   0.00053   1.96640
   A14        1.91161   0.00000   0.00063  -0.00061   0.00002   1.91163
   A15        1.94627  -0.00007  -0.00119  -0.00023  -0.00143   1.94484
   A16        1.87301   0.00000   0.00019   0.00100   0.00119   1.87420
   A17        1.88798  -0.00003  -0.00054   0.00074   0.00020   1.88818
   A18        1.87552   0.00003  -0.00026  -0.00020  -0.00046   1.87506
   A19        1.94572   0.00002  -0.00052   0.00080   0.00028   1.94599
   A20        1.95454   0.00000  -0.00014  -0.00006  -0.00019   1.95435
   A21        1.90364   0.00000   0.00012   0.00005   0.00017   1.90381
   A22        1.89027  -0.00002  -0.00002  -0.00073  -0.00074   1.88953
   A23        1.88409  -0.00001   0.00031   0.00019   0.00049   1.88458
   A24        1.88329   0.00000   0.00029  -0.00028   0.00001   1.88330
   A25        2.13909  -0.00006   0.00013   0.00069   0.00054   2.13963
   A26        2.00488   0.00000   0.00030  -0.00277  -0.00234   2.00254
   A27        2.13921   0.00006  -0.00043   0.00210   0.00180   2.14101
   A28        1.99931  -0.00005   0.00040  -0.01219  -0.01292   1.98639
   A29        1.93324   0.00010  -0.00018  -0.00374  -0.00319   1.93005
   A30        1.91677  -0.00003   0.00084   0.00042   0.00147   1.91824
   A31        1.99651  -0.00005  -0.00147  -0.00334  -0.00657   1.98993
   A32        1.84693  -0.00002  -0.00057   0.00408   0.00328   1.85022
   A33        1.90648  -0.00009  -0.00357   0.00194  -0.00108   1.90540
   A34        1.85654   0.00009   0.00520   0.00145   0.00721   1.86375
   A35        1.38908   0.00005   0.00019  -0.00489  -0.00473   1.38435
   A36        1.59567  -0.00006  -0.00439   0.01700   0.01220   1.60786
   A37        2.65143   0.00007   0.00269  -0.14073  -0.13818   2.51325
   A38        1.67121   0.00002   0.00056   0.00236   0.00630   1.67751
   A39        1.66380  -0.00005   0.00130   0.00525   0.00534   1.66915
   A40        1.89330  -0.00001   0.00005  -0.00018  -0.00012   1.89318
   A41        1.97444   0.00004  -0.00051   0.00032  -0.00019   1.97425
   A42        1.86984  -0.00001   0.00026  -0.00002   0.00024   1.87008
   A43        1.94167  -0.00002  -0.00024  -0.00020  -0.00044   1.94123
   A44        1.87634   0.00000   0.00000   0.00024   0.00024   1.87659
   A45        1.90443   0.00000   0.00048  -0.00016   0.00032   1.90476
   A46        1.88771   0.00003   0.00045   0.00025   0.00070   1.88841
   A47        1.90150   0.00000   0.00008   0.00015   0.00023   1.90173
   A48        1.88350  -0.00003   0.00076  -0.00008   0.00068   1.88418
   A49        1.90331  -0.00004   0.00032   0.00020   0.00052   1.90382
   A50        1.94678  -0.00002  -0.00052  -0.00074  -0.00126   1.94552
   A51        1.93977   0.00006  -0.00104   0.00024  -0.00080   1.93897
   A52        1.92332   0.00001   0.00007   0.00007   0.00014   1.92346
   A53        1.96708   0.00000  -0.00015   0.00020   0.00005   1.96713
   A54        1.91261  -0.00001   0.00032  -0.00029   0.00004   1.91264
   A55        1.89217   0.00000  -0.00009   0.00001  -0.00008   1.89209
   A56        1.88019   0.00000  -0.00003   0.00003   0.00000   1.88019
   A57        1.88609   0.00000  -0.00012  -0.00002  -0.00015   1.88594
   A58        1.91836   0.00001  -0.00020   0.00168   0.00148   1.91984
   A59        2.00692  -0.00012   0.00145   0.00073   0.00218   2.00910
   A60        2.00957  -0.00006   0.00160   0.00030   0.00190   2.01147
   A61        1.89473   0.00005  -0.00075   0.00073  -0.00002   1.89471
   A62        1.85287   0.00020  -0.00104  -0.00275  -0.00379   1.84908
   A63        1.85767  -0.00003  -0.00112   0.00065  -0.00047   1.85720
   A64        1.82833  -0.00004  -0.00051   0.00036  -0.00015   1.82819
   A65        1.98538   0.00030  -0.00189  -0.00418  -0.00603   1.97935
   A66        1.84287  -0.00008   0.00318   0.00228   0.00543   1.84830
   A67        1.93133  -0.00009  -0.00223   0.00064  -0.00163   1.92970
   A68        1.93167  -0.00009   0.00113   0.00011   0.00123   1.93289
   A69        1.91519  -0.00015  -0.00035   0.00303   0.00279   1.91799
   A70        1.85173   0.00010   0.00042  -0.00181  -0.00146   1.85028
   A71        2.01453  -0.00009   0.00062   0.00264   0.00326   2.01779
   A72        2.13663  -0.00008   0.00046  -0.00027   0.00019   2.13681
   A73        2.13166   0.00017  -0.00106  -0.00237  -0.00343   2.12823
   A74        1.93025   0.00004  -0.00002  -0.00126  -0.00128   1.92897
   A75        2.98475  -0.00001  -0.00420   0.01212   0.00746   2.99221
   A76        3.25984  -0.00008  -0.00395   0.03028   0.02642   3.28626
    D1       -0.95997   0.00003   0.01289  -0.02129  -0.00824  -0.96821
    D2        1.26496   0.00002   0.01129  -0.02049  -0.00905   1.25591
    D3       -3.00357   0.00004   0.01178  -0.02009  -0.00816  -3.01173
    D4        1.14939   0.00002   0.01116  -0.02857  -0.01758   1.13182
    D5       -2.90887   0.00001   0.00956  -0.02778  -0.01838  -2.92725
    D6       -0.89421   0.00003   0.01005  -0.02738  -0.01749  -0.91170
    D7       -3.02588   0.00004   0.01286  -0.02627  -0.01341  -3.03929
    D8       -0.80096   0.00003   0.01126  -0.02548  -0.01422  -0.81517
    D9        1.21370   0.00004   0.01175  -0.02508  -0.01332   1.20038
   D10        1.93274  -0.00009   0.00373  -0.05551  -0.05180   1.88094
   D11       -1.21211  -0.00006   0.00505  -0.05004  -0.04488  -1.25699
   D12       -0.22036  -0.00002   0.00596  -0.04466  -0.03869  -0.25905
   D13        2.91798   0.00001   0.00727  -0.03919  -0.03177   2.88621
   D14       -2.27507  -0.00001   0.00394  -0.05215  -0.04820  -2.32327
   D15        0.86326   0.00001   0.00525  -0.04668  -0.04128   0.82198
   D16        0.24672   0.00013  -0.00061   0.08555   0.08486   0.33158
   D17        2.28052   0.00015  -0.00092   0.08858   0.08786   2.36838
   D18       -1.91698   0.00021   0.00541   0.08851   0.09378  -1.82319
   D19        2.41810  -0.00004  -0.00340   0.07621   0.07275   2.49085
   D20       -1.83129  -0.00002  -0.00370   0.07924   0.07576  -1.75553
   D21        0.25440   0.00004   0.00262   0.07917   0.08168   0.33608
   D22       -1.84234   0.00000  -0.00194   0.08448   0.08244  -1.75990
   D23        0.19146   0.00001  -0.00225   0.08751   0.08544   0.27690
   D24        2.27715   0.00007   0.00408   0.08744   0.09136   2.36851
   D25       -0.96107   0.00005  -0.00113   0.00297   0.00185  -0.95922
   D26       -3.04400   0.00001  -0.00253   0.00252  -0.00001  -3.04400
   D27        1.16549   0.00001  -0.00187   0.00331   0.00144   1.16693
   D28        3.08746   0.00005   0.00010   0.00253   0.00263   3.09009
   D29        1.00453   0.00001  -0.00130   0.00207   0.00077   1.00531
   D30       -1.06917   0.00001  -0.00064   0.00286   0.00222  -1.06694
   D31        1.03451   0.00001  -0.00089   0.00222   0.00132   1.03583
   D32       -1.04842  -0.00003  -0.00230   0.00177  -0.00053  -1.04896
   D33       -3.12212  -0.00002  -0.00164   0.00255   0.00092  -3.12121
   D34        0.89799   0.00010  -0.00319  -0.00072  -0.00391   0.89408
   D35       -1.22304   0.00011  -0.00270  -0.00031  -0.00301  -1.22605
   D36        2.97683   0.00010  -0.00306   0.00004  -0.00302   2.97381
   D37        3.13583  -0.00011  -0.00537  -0.00049  -0.00586   3.12998
   D38        1.01481  -0.00010  -0.00488  -0.00008  -0.00496   1.00985
   D39       -1.06851  -0.00011  -0.00524   0.00027  -0.00497  -1.07347
   D40       -1.08118   0.00001  -0.00363  -0.00090  -0.00453  -1.08571
   D41        3.08098   0.00002  -0.00314  -0.00049  -0.00363   3.07735
   D42        0.99766   0.00001  -0.00350  -0.00014  -0.00364   0.99402
   D43        0.07597  -0.00001  -0.01156  -0.01101  -0.02196   0.05400
   D44       -3.06212  -0.00004  -0.01298  -0.01689  -0.02943  -3.09155
   D45        3.12993   0.00000  -0.00032  -0.00729  -0.00768   3.12226
   D46       -0.01492   0.00003   0.00100  -0.00183  -0.00075  -0.01567
   D47        0.06364   0.00002   0.00968   0.04431   0.05338   0.11702
   D48        3.08698   0.00011   0.01363   0.01403   0.02696   3.11394
   D49       -1.37895  -0.00008   0.00925  -0.01151   0.00048  -1.37848
   D50       -0.18483  -0.00002  -0.00612  -0.06815  -0.07364  -0.25847
   D51        2.46829   0.00003  -0.00350  -0.21225  -0.21561   2.25269
   D52       -2.36276  -0.00005  -0.00200  -0.06226  -0.06377  -2.42654
   D53        0.29036   0.00001   0.00062  -0.20637  -0.20574   0.08462
   D54        1.93433  -0.00003  -0.00227  -0.06866  -0.07078   1.86355
   D55       -1.69573   0.00003   0.00035  -0.21276  -0.21274  -1.90847
   D56       -1.26105   0.00007  -0.01528  -0.05658  -0.07184  -1.33289
   D57        2.90040   0.00002  -0.01990  -0.04484  -0.06479   2.83560
   D58        0.84980   0.00003  -0.02006  -0.05164  -0.07189   0.77792
   D59        2.81974   0.00008  -0.00945  -0.06713  -0.07645   2.74328
   D60        0.69800   0.00003  -0.01407  -0.05539  -0.06941   0.62859
   D61       -1.35260   0.00003  -0.01423  -0.06219  -0.07650  -1.42910
   D62        0.80249   0.00008  -0.01177  -0.06310  -0.07472   0.72777
   D63       -1.31925   0.00003  -0.01639  -0.05137  -0.06768  -1.38692
   D64        2.91334   0.00004  -0.01654  -0.05817  -0.07477   2.83857
   D65       -1.11068   0.00008  -0.01048   0.01375   0.00304  -1.10764
   D66        3.05101   0.00007  -0.01294   0.01454   0.00139   3.05240
   D67        1.05468   0.00004  -0.01409   0.01513   0.00095   1.05563
   D68        2.50725   0.00004  -0.01246   0.15340   0.14105   2.64830
   D69        0.38576   0.00003  -0.01493   0.15419   0.13940   0.52516
   D70       -1.61057   0.00000  -0.01607   0.15478   0.13896  -1.47161
   D71       -0.95336   0.00000   0.00114  -0.00101   0.00013  -0.95323
   D72       -3.01888   0.00000   0.00061  -0.00144  -0.00084  -3.01972
   D73        1.11528  -0.00003   0.00205  -0.00139   0.00066   1.11594
   D74       -3.08969  -0.00001   0.00163  -0.00087   0.00076  -3.08892
   D75        1.12798   0.00000   0.00110  -0.00130  -0.00020   1.12777
   D76       -1.02104  -0.00003   0.00254  -0.00124   0.00130  -1.01975
   D77        1.12617   0.00001   0.00147  -0.00094   0.00053   1.12670
   D78       -0.93935   0.00001   0.00094  -0.00138  -0.00044  -0.93979
   D79       -3.08837  -0.00002   0.00238  -0.00132   0.00106  -3.08731
   D80       -3.08973  -0.00001  -0.00063  -0.00048  -0.00111  -3.09084
   D81        1.07724  -0.00002  -0.00045  -0.00068  -0.00114   1.07610
   D82       -1.02369  -0.00001  -0.00043  -0.00059  -0.00101  -1.02470
   D83       -1.03288   0.00001   0.00015   0.00001   0.00016  -1.03272
   D84        3.13409   0.00000   0.00032  -0.00019   0.00013   3.13422
   D85        1.03316   0.00001   0.00035  -0.00009   0.00026   1.03342
   D86        1.12032  -0.00001  -0.00098  -0.00063  -0.00161   1.11871
   D87       -0.99590  -0.00001  -0.00081  -0.00083  -0.00164  -0.99754
   D88       -3.09683  -0.00001  -0.00078  -0.00073  -0.00151  -3.09834
   D89        1.43916   0.00003  -0.00173  -0.00357  -0.00530   1.43387
   D90       -0.72353  -0.00009  -0.00295  -0.00059  -0.00353  -0.72706
   D91       -2.76597  -0.00004  -0.00277  -0.00174  -0.00451  -2.77048
   D92       -0.63200   0.00002  -0.00246  -0.00339  -0.00584  -0.63784
   D93       -2.79470  -0.00010  -0.00367  -0.00041  -0.00408  -2.79877
   D94        1.44605  -0.00005  -0.00349  -0.00156  -0.00505   1.44100
   D95       -2.76010   0.00005  -0.00177  -0.00329  -0.00506  -2.76516
   D96        1.36039  -0.00007  -0.00299  -0.00031  -0.00329   1.35709
   D97       -0.68205  -0.00003  -0.00281  -0.00146  -0.00427  -0.68632
   D98       -3.10106  -0.00001  -0.00065   0.00005  -0.00060  -3.10166
   D99        0.01189   0.00002  -0.00002  -0.00011  -0.00012   0.01176
   D100      -2.83707  -0.00003  -0.01615   0.01185  -0.00427  -2.84134
   D101      -0.76573   0.00001  -0.01254   0.01205  -0.00049  -0.76622
   D102       1.27206  -0.00002  -0.01157   0.01173   0.00014   1.27220
   D103      -0.59364  -0.00003  -0.01381   0.01052  -0.00327  -0.59691
   D104       1.47770   0.00000  -0.01020   0.01072   0.00051   1.47822
   D105      -2.76770  -0.00002  -0.00923   0.01039   0.00115  -2.76655
   D106       1.34754   0.00000  -0.01530   0.01002  -0.00525   1.34229
   D107      -2.86430   0.00003  -0.01168   0.01022  -0.00147  -2.86578
   D108      -0.82652   0.00001  -0.01072   0.00990  -0.00084  -0.82735
   D109      -0.56603  -0.00005   0.02442  -0.01586   0.00856  -0.55747
   D110       2.60412  -0.00008   0.02376  -0.01575   0.00801   2.61214
   D111      -2.80790  -0.00002   0.02217  -0.01477   0.00739  -2.80051
   D112       0.36225  -0.00004   0.02150  -0.01465   0.00685   0.36910
   D113       1.51364  -0.00005   0.02405  -0.01454   0.00951   1.52315
   D114      -1.59940  -0.00008   0.02338  -0.01442   0.00897  -1.59043
         Item               Value     Threshold  Converged?
 Maximum Force            0.000302     0.000450     YES
 RMS     Force            0.000063     0.000300     YES
 Maximum Displacement     0.508666     0.001800     NO 
 RMS     Displacement     0.081196     0.001200     NO 
 Predicted change in Energy=-1.014697D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Wed Aug  4 22:30:31 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.740765    0.589426    0.739942
      2          6           0        3.965951    0.139195   -0.090268
      3          6           0        3.578793   -0.480616   -1.428972
      4          1           0        2.883131   -1.307866   -1.321658
      5          1           0        4.465897   -0.864916   -1.920656
      6          1           0        3.131233    0.255229   -2.092919
      7          6           0        4.996362    1.248243   -0.263616
      8          1           0        5.262452    1.696417    0.688632
      9          1           0        4.640608    2.033366   -0.920971
     10          1           0        5.897284    0.830216   -0.700391
     11          6           0        1.841665    1.543228   -0.009262
     12          8           0        0.750933    1.218050   -0.432326
     13          7           0        1.912523   -0.566522    1.135539
     14          1           0        2.442014   -1.421750    1.067583
     15          1           0        1.644295   -0.481449    2.104891
     16         29           0        0.196994   -0.757893    0.067190
     17          1           0       -4.413795   -0.394867    0.032158
     18          1           0       -3.766546   -1.069275   -2.259009
     19          1           0       -3.653314    0.622372   -2.739956
     20          6           0       -4.140930   -0.071526   -2.059045
     21          6           0       -3.955700    0.358082   -0.605765
     22          1           0       -4.256119    2.450003   -1.051518
     23          6           0       -4.664638    1.693381   -0.385451
     24          1           0       -4.576345    2.050031    0.631391
     25          8           0       -3.072279    0.933018    2.030682
     26          6           0       -2.460282    0.454061   -0.230782
     27          1           0       -5.199141   -0.073351   -2.297141
     28          7           0       -1.593976   -0.566967   -0.847142
     29          6           0       -2.161523    0.411248    1.258118
     30          8           0       -1.130585   -0.050712    1.690984
     31          1           0       -2.786643    0.895287    2.947178
     32          1           0       -5.720019    1.586973   -0.614106
     33         17           0        0.495397   -2.955225   -0.480668
     34          1           0        4.425655   -0.631807    0.524664
     35          1           0        3.101688    1.108739    1.620121
     36          8           0        2.328604    2.737345   -0.169205
     37          1           0        1.716632    3.286969   -0.666385
     38          1           0       -2.081292    1.419514   -0.561849
     39          1           0       -2.026733   -1.478488   -0.801134
     40          1           0       -1.471453   -0.366411   -1.827652
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546945   0.000000
     3  C    2.559584   1.525183   0.000000
     4  H    2.805384   2.186962   1.086188   0.000000
     5  H    3.488550   2.146743   1.084617   1.749330   0.000000
     6  H    2.879107   2.172746   1.087475   1.760586   1.750921
     7  C    2.555169   1.523740   2.521211   3.481219   2.737264
     8  H    2.754445   2.170838   3.472524   4.327603   3.742099
     9  H    2.907405   2.175572   2.775900   3.796460   3.070820
    10  H    3.477953   2.140049   2.761251   3.747330   2.532071
    11  C    1.509777   2.547639   3.021446   3.306927   4.042175
    12  O    2.393494   3.408412   3.446094   3.423073   4.511634
    13  N    1.476041   2.493432   3.059502   2.743990   3.993631
    14  H    2.059473   2.469727   2.900135   2.432288   3.651813
    15  H    2.052342   3.254844   4.028706   3.736163   4.930874
    16  Cu   2.956118   3.877447   3.708363   3.073548   4.710258
    17  H    7.256549   8.397639   8.125498   7.477399   9.104030
    18  H    7.354597   8.121290   7.415490   6.719655   8.241928
    19  H    7.279768   8.081305   7.432270   6.961501   8.294870
    20  C    7.458479   8.345179   7.756190   7.170056   8.644426
    21  C    6.834258   7.941423   7.625593   7.075132   8.610921
    22  H    7.458382   8.594549   8.373581   8.072388   9.371108
    23  C    7.571342   8.774377   8.588909   8.176355   9.605645
    24  H    7.462255   8.783104   8.783824   8.410330   9.837277
    25  O    5.964524   7.393596   7.629176   7.192124   8.698836
    26  C    5.292590   6.435476   6.227335   5.731182   7.250333
    27  H    8.526737   9.429442   8.830159   8.233997   9.704704
    28  N    4.758787   5.655467   5.206105   4.562739   6.161435
    29  C    4.932817   6.279976   6.400555   5.921075   7.460289
    30  O    4.037524   5.402184   5.665438   5.173621   6.710252
    31  H    5.959671   7.442800   7.846182   7.431230   8.910301
    32  H    8.626321   9.807573   9.560693   9.104664  10.558018
    33  Cl   4.369910   4.666111   4.065747   3.020319   4.712519
    34  H    2.092035   1.088078   2.134649   2.499068   2.456736
    35  H    1.083820   2.147649   3.471404   3.813372   4.277089
    36  O    2.368540   3.072054   3.674950   4.242567   4.540031
    37  H    3.209882   3.911499   4.271285   4.785667   5.135154
    38  H    5.063195   6.199254   6.033156   5.715016   7.066164
    39  H    5.420352   6.247758   5.728163   4.940326   6.616952
    40  H    5.024833   5.730576   5.067246   4.483834   5.958967
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.794840   0.000000
     8  H    3.788950   1.085559   0.000000
     9  H    2.610258   1.084018   1.758137   0.000000
    10  H    3.149727   1.084979   1.755762   1.753699   0.000000
    11  C    2.768313   3.178652   3.494612   2.984214   4.175415
    12  O    3.057847   4.248887   4.673242   4.004134   5.167902
    13  N    3.547318   3.842013   4.067264   4.293145   4.604327
    14  H    3.643631   3.927549   4.221544   4.552580   4.487312
    15  H    4.513900   4.453988   4.454206   4.945506   5.260988
    16  Cu   3.781832   5.212288   5.662923   5.339785   5.966957
    17  H    7.865496   9.557109   9.921400   9.422685  10.409409
    18  H    7.025757   9.281220   9.892444   9.060738   9.971307
    19  H    6.825213   9.018917   9.612475   8.607483   9.768159
    20  C    7.279580   9.405077   9.954846   9.101715  10.169800
    21  C    7.242018   9.002714   9.404304   8.763700   9.864743
    22  H    7.776537   9.363409   9.705628   8.907435  10.287789
    23  C    8.109214   9.672017   9.985028   9.326842  10.601813
    24  H    8.369585   9.647830   9.845317   9.346782  10.628194
    25  O    7.479776   8.394411   8.476534   8.331366   9.376694
    26  C    5.896790   7.498889   7.875874   7.307065   8.379196
    27  H    8.339353  10.479986  11.022334  10.156415  11.247075
    28  N    4.955358   6.860615   7.381877   6.755533   7.621852
    29  C    6.266344   7.365565   7.555884   7.324526   8.303955
    30  O    5.707417   6.561038   6.702842   6.668760   7.475670
    31  H    7.799584   8.426680   8.398260   8.451146   9.419107
    32  H    9.072216  10.727461  11.060008  10.374779  11.642245
    33  Cl   4.455782   6.162381   6.762384   6.500976   6.599865
    34  H    3.051901   2.116998   2.479464   3.039608   2.409142
    35  H    3.809989   2.675391   2.425271   3.111328   3.643859
    36  O    3.241263   3.056677   3.229068   2.531028   4.081026
    37  H    3.636969   3.882687   4.115673   3.191547   4.849190
    38  H    5.556092   7.086005   7.454593   6.759418   8.001509
    39  H    5.592772   7.553002   8.088982   7.536638   8.254108
    40  H    4.652046   6.847331   7.478798   6.628597   7.549895
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214257   0.000000
    13  N    2.401382   2.644275   0.000000
    14  H    3.211091   3.475345   1.008163   0.000000
    15  H    2.933926   3.181802   1.009370   1.611375   0.000000
    16  Cu   2.829478   2.112041   2.030033   2.545899   2.514622
    17  H    6.548946   5.430622   6.424112   7.009187   6.403450
    18  H    6.583203   5.382958   6.635326   7.052423   6.976128
    19  H    6.204793   5.007732   6.885599   7.471867   7.263307
    20  C    6.526905   5.314089   6.862557   7.411751   7.139694
    21  C    5.947253   4.787694   6.190564   6.848258   6.277931
    22  H    6.252320   5.193426   7.206580   8.021599   7.305561
    23  C    6.518899   5.436593   7.118963   7.894292   7.122803
    24  H    6.469787   5.495778   7.014694   7.842250   6.875752
    25  O    5.355425   4.556819   5.281871   6.072884   4.924662
    26  C    4.443208   3.306992   4.693596   5.407117   4.814364
    27  H    7.577642   6.367780   7.912160   8.457351   8.147211
    28  N    4.118081   2.976064   4.028221   4.548191   4.382717
    29  C    4.348924   3.462792   4.191529   4.958703   3.999773
    30  O    3.777002   3.107782   3.136094   3.877091   2.838452
    31  H    5.530063   4.903026   5.244148   6.019999   4.715725
    32  H    7.585962   6.484009   8.121238   8.859982   8.118155
    33  Cl   4.719189   4.181371   3.213452   2.921976   3.758277
    34  H    3.419483   4.223907   2.587134   2.203089   3.202451
    35  H    2.105072   3.122585   2.110790   2.672797   2.210813
    36  O    1.299464   2.206022   3.576453   4.340573   4.000054
    37  H    1.867639   2.295165   4.258485   5.069995   4.678267
    38  H    3.963616   2.842334   4.772424   5.584633   4.960360
    39  H    4.972155   3.888800   4.483316   4.844070   4.787015
    40  H    4.234384   3.065363   4.502426   4.981099   5.018567
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.625190   0.000000
    18  H    4.606280   2.474510   0.000000
    19  H    4.960854   3.049217   1.762328   0.000000
    20  C    4.879505   2.133573   1.084274   1.087614   0.000000
    21  C    4.352371   1.087994   2.192337   2.171648   1.526727
    22  H    5.601100   3.048361   3.752737   2.560163   2.717810
    23  C    5.463433   2.144318   3.456740   2.777325   2.487988
    24  H    5.566644   2.522505   4.329001   3.775736   3.453844
    25  O    4.171646   2.749007   4.784624   4.815921   4.344766
    26  C    2.935768   2.146166   2.853170   2.783452   2.538379
    27  H    5.931014   2.479067   1.745178   1.752056   1.084667
    28  N    2.019909   2.958743   2.639269   3.039431   2.863764
    29  C    2.889257   2.688034   4.139834   4.272541   3.892903
    30  O    2.213431   3.694538   4.856769   5.142998   4.808881
    31  H    4.464239   3.579031   5.650141   5.759262   5.275519
    32  H    6.401063   2.459995   3.684754   3.117847   2.707765
    33  Cl   2.284176   5.560448   4.988333   5.925824   5.683531
    34  H    4.255204   8.856330   8.663278   8.803434   8.965258
    35  H    3.785916   7.827192   8.183156   8.054618   8.208825
    36  O    4.100772   7.437152   7.483882   6.845817   7.301789
    37  H    4.382732   7.185124   7.181821   6.343193   6.894203
    38  H    3.213625   3.014198   3.451739   2.801934   2.950747
    39  H    2.493633   2.750759   2.306471   3.289135   2.834028
    40  H    2.554878   3.480959   2.438758   2.563300   2.695665
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159880   0.000000
    23  C    1.527794   1.087663   0.000000
    24  H    2.185966   1.759177   1.081186   0.000000
    25  O    2.839338   3.633549   2.991899   2.338365   0.000000
    26  C    1.544700   2.807565   2.533579   2.787147   2.391268
    27  H    2.143136   2.967858   2.657366   3.670548   4.926091
    28  N    2.547885   4.028757   3.840741   4.234296   3.566119
    29  C    2.587655   3.725355   3.257418   2.984922   1.303294
    30  O    3.663802   4.852201   4.454546   4.172424   2.203020
    31  H    3.778716   4.534983   3.907715   3.146322   0.960717
    32  H    2.150132   1.754751   1.085097   1.753190   3.799091
    33  Cl   5.550308   7.219368   6.945831   7.211923   5.844111
    34  H    8.514979   9.346396   9.426996   9.393597   7.806138
    35  H    7.438063   7.941912   8.042385   7.798449   6.190098
    36  O    6.733791   6.649783   7.074041   6.985104   6.104477
    37  H    6.384152   6.043393   6.583241   6.543379   5.979041
    38  H    2.154523   2.455922   2.603804   2.836664   2.817792
    39  H    2.670594   4.523925   4.146335   4.582914   3.863639
    40  H    2.861709   4.035956   4.064372   4.639659   4.374688
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471217   0.000000
    28  N    1.474070   3.917061   0.000000
    29  C    1.519182   4.701258   2.389798   0.000000
    30  O    2.390831   5.697263   2.631223   1.209799   0.000000
    31  H    3.225000   5.853314   4.237630   1.864938   2.283740
    32  H    3.472221   2.420867   4.660257   4.189326   5.390581
    33  Cl   4.519039   6.635702   3.194302   4.627715   3.974429
    34  H    7.011843  10.045455   6.174303   6.709459   5.706994
    35  H    5.898301   9.254515   5.562791   5.321553   4.388790
    36  O    5.305714   8.312344   5.173462   5.254447   4.816591
    37  H    5.065740   7.859964   5.083859   5.197458   4.980355
    38  H    1.088732   3.867928   2.065181   2.082143   2.853185
    39  H    2.061071   3.778442   1.010082   2.798176   3.008700
    40  H    2.049621   3.768549   1.008282   3.256213   3.549176
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.665391   0.000000
    33  Cl   6.111331   7.699401   0.000000
    34  H    7.760015  10.447703   4.675028   0.000000
    35  H    6.039792   9.112793   5.265156   2.445898   0.000000
    36  O    6.266640   8.142581   5.988573   4.028680   2.540021
    37  H    6.249597   7.628663   6.363245   4.910622   3.448358
    38  H    3.617403   3.642953   5.077821   6.908603   5.632128
    39  H    4.501346   4.803374   2.940168   6.641379   6.233532
    40  H    5.110832   4.831016   3.519208   6.354503   5.914121
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961136   0.000000
    38  H    4.619311   4.233503   0.000000
    39  H    6.094386   6.061396   2.908376   0.000000
    40  H    5.179206   4.985942   2.272375   1.612076   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.31D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.705964   -0.736750    0.642084
      2          6           0       -3.932362   -0.150670   -0.096492
      3          6           0       -3.546031    0.717305   -1.289620
      4          1           0       -2.861542    1.516883   -1.021380
      5          1           0       -4.435337    1.178040   -1.705857
      6          1           0       -3.085618    0.126666   -2.078142
      7          6           0       -4.947629   -1.218126   -0.485791
      8          1           0       -5.213039   -1.842582    0.361588
      9          1           0       -4.578420   -1.859449   -1.277930
     10          1           0       -5.851472   -0.734907   -0.841807
     11          6           0       -1.790824   -1.519901   -0.268202
     12          8           0       -0.702093   -1.107546   -0.613234
     13          7           0       -1.894625    0.332067    1.256946
     14          1           0       -2.434598    1.178429    1.349104
     15          1           0       -1.630483    0.066914    2.194363
     16         29           0       -0.176026    0.743228    0.257747
     17          1           0        4.439133    0.446546    0.189417
     18          1           0        3.795516    1.537733   -1.936205
     19          1           0        3.706394   -0.032447   -2.731436
     20          6           0        4.181512    0.524533   -1.927109
     21          6           0        3.994058   -0.176251   -0.583733
     22          1           0        4.323460   -2.141296   -1.417504
     23          6           0        4.718768   -1.520826   -0.616405
     24          1           0        4.629630   -2.065709    0.313176
     25          8           0        3.104053   -1.253188    1.888095
     26          6           0        2.498015   -0.359111   -0.245331
     27          1           0        5.240862    0.583859   -2.152409
     28          7           0        1.622058    0.750638   -0.662508
     29          6           0        2.190837   -0.604256    1.222136
     30          8           0        1.151816   -0.245132    1.727188
     31          1           0        2.813099   -1.394089    2.792789
     32          1           0        5.773907   -1.360673   -0.812537
     33         17           0       -0.499482    3.001118    0.136225
     34          1           0       -4.405107    0.483682    0.650518
     35          1           0       -3.064910   -1.418393    1.404441
     36          8           0       -2.261658   -2.667170   -0.656396
     37          1           0       -1.640106   -3.104905   -1.244481
     38          1           0        2.133116   -1.248071   -0.757128
     39          1           0        2.042919    1.641600   -0.440404
     40          1           0        1.507305    0.739218   -1.664174
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5257157      0.1979626      0.1736957
 Leave Link  202 at Wed Aug  4 22:30:31 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2175.3479222551 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2701
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     175
 GePol: Fraction of low-weight points (<1% of avg)   =       6.48%
 GePol: Cavity surface area                          =    364.842 Ang**2
 GePol: Cavity volume                                =    400.324 Ang**3
 Leave Link  301 at Wed Aug  4 22:30:31 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.06D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   602   602 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Wed Aug  4 22:30:32 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Wed Aug  4 22:30:32 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26755.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999436   -0.032656    0.000571   -0.007810 Ang=  -3.85 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75533083340    
 Leave Link  401 at Wed Aug  4 22:30:38 2021, MaxMem=  4294967296 cpu:        87.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    21886203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    504.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.49D-15 for   1913    482.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    132.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.42D-11 for   2446   2024.
 E= -2905.08697512335    
 DIIS: error= 2.41D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.08697512335     IErMin= 1 ErrMin= 2.41D-03
 ErrMax= 2.41D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-02 BMatP= 5.05D-02
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.472 Goal=   None    Shift=    0.000
 Gap=     0.470 Goal=   None    Shift=    0.000
 GapD=    0.470 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.57D-03 MaxDP=6.45D-01              OVMax= 2.31D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.41D-03    CP:  9.70D-01
 E= -2905.10470706923     Delta-E=       -0.017731945875 Rises=F Damp=F
 DIIS: error= 4.48D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10470706923     IErMin= 2 ErrMin= 4.48D-04
 ErrMax= 4.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-03 BMatP= 5.05D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03
 Coeff-Com: -0.824D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.820D-01 0.108D+01
 Gap=     0.340 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.19D-04 MaxDP=7.75D-02 DE=-1.77D-02 OVMax= 6.53D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.38D-04    CP:  9.65D-01  1.09D+00
 E= -2905.10522297401     Delta-E=       -0.000515904781 Rises=F Damp=F
 DIIS: error= 5.08D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10522297401     IErMin= 2 ErrMin= 4.48D-04
 ErrMax= 5.08D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 1.44D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.08D-03
 Coeff-Com: -0.589D-01 0.541D+00 0.518D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.586D-01 0.539D+00 0.520D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.25D-04 MaxDP=3.72D-02 DE=-5.16D-04 OVMax= 3.54D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.71D-05    CP:  9.63D-01  1.09D+00  8.55D-01
 E= -2905.10543112061     Delta-E=       -0.000208146600 Rises=F Damp=F
 DIIS: error= 3.57D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10543112061     IErMin= 4 ErrMin= 3.57D-04
 ErrMax= 3.57D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-05 BMatP= 1.08D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.57D-03
 Coeff-Com: -0.399D-02-0.199D-01 0.161D+00 0.863D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.398D-02-0.198D-01 0.160D+00 0.864D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.07D-05 MaxDP=6.90D-03 DE=-2.08D-04 OVMax= 2.77D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.27D-05    CP:  9.63D-01  1.10D+00  9.33D-01  1.04D+00
 E= -2905.10548626059     Delta-E=       -0.000055139978 Rises=F Damp=F
 DIIS: error= 3.12D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10548626059     IErMin= 5 ErrMin= 3.12D-04
 ErrMax= 3.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 8.35D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.12D-03
 Coeff-Com:  0.391D-02-0.595D-01 0.913D-02 0.330D+00 0.716D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.390D-02-0.594D-01 0.910D-02 0.329D+00 0.717D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=1.80D-03 DE=-5.51D-05 OVMax= 2.03D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  9.63D-01  1.10D+00  9.53D-01  1.09D+00  1.00D+00
 E= -2905.10551835353     Delta-E=       -0.000032092940 Rises=F Damp=F
 DIIS: error= 2.90D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10551835353     IErMin= 6 ErrMin= 2.90D-04
 ErrMax= 2.90D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-05 BMatP= 3.11D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.90D-03
 Coeff-Com:  0.651D-03 0.286D-01-0.849D-01-0.530D+00-0.256D+00 0.184D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.649D-03 0.285D-01-0.846D-01-0.529D+00-0.255D+00 0.184D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=5.86D-03 DE=-3.21D-05 OVMax= 5.31D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.52D-05    CP:  9.62D-01  1.10D+00  9.69D-01  1.15D+00  1.13D+00
                    CP:  2.04D+00
 E= -2905.10558502818     Delta-E=       -0.000066674652 Rises=F Damp=F
 DIIS: error= 2.26D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10558502818     IErMin= 7 ErrMin= 2.26D-04
 ErrMax= 2.26D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-05 BMatP= 2.01D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
 Coeff-Com: -0.484D-02 0.939D-01-0.518D-01-0.674D+00-0.107D+01 0.883D+00
 Coeff-Com:  0.182D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.483D-02 0.937D-01-0.517D-01-0.673D+00-0.106D+01 0.881D+00
 Coeff:      0.182D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.98D-05 MaxDP=5.97D-03 DE=-6.67D-05 OVMax= 1.04D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.15D-05    CP:  9.62D-01  1.10D+00  9.80D-01  1.23D+00  1.63D+00
                    CP:  3.00D+00  2.23D+00
 E= -2905.10566866790     Delta-E=       -0.000083639722 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10566866790     IErMin= 8 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-06 BMatP= 1.35D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.203D-02 0.186D-01 0.217D-01 0.363D-01-0.223D+00-0.619D+00
 Coeff-Com:  0.574D+00 0.119D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.203D-02 0.186D-01 0.216D-01 0.363D-01-0.222D+00-0.618D+00
 Coeff:      0.574D+00 0.119D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=8.61D-03 DE=-8.36D-05 OVMax= 6.48D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  9.62D-01  1.10D+00  9.87D-01  1.28D+00  1.88D+00
                    CP:  3.00D+00  3.00D+00  1.68D+00
 E= -2905.10569228225     Delta-E=       -0.000023614345 Rises=F Damp=F
 DIIS: error= 3.41D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10569228225     IErMin= 9 ErrMin= 3.41D-05
 ErrMax= 3.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 4.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-03-0.933D-02 0.227D-01 0.167D+00 0.108D+00-0.539D+00
 Coeff-Com: -0.998D-01 0.696D+00 0.655D+00
 Coeff:     -0.190D-03-0.933D-02 0.227D-01 0.167D+00 0.108D+00-0.539D+00
 Coeff:     -0.998D-01 0.696D+00 0.655D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.02D-05 MaxDP=2.65D-03 DE=-2.36D-05 OVMax= 1.82D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.75D-06    CP:  9.62D-01  1.10D+00  9.88D-01  1.29D+00  1.90D+00
                    CP:  3.00D+00  3.00D+00  1.90D+00  1.42D+00
 E= -2905.10569516477     Delta-E=       -0.000002882527 Rises=F Damp=F
 DIIS: error= 2.55D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10569516477     IErMin=10 ErrMin= 2.55D-05
 ErrMax= 2.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-07 BMatP= 2.03D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.750D-03-0.151D-01 0.772D-02 0.106D+00 0.158D+00-0.134D+00
 Coeff-Com: -0.292D+00 0.686D-02 0.310D+00 0.852D+00
 Coeff:      0.750D-03-0.151D-01 0.772D-02 0.106D+00 0.158D+00-0.134D+00
 Coeff:     -0.292D+00 0.686D-02 0.310D+00 0.852D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.07D-06 MaxDP=1.26D-03 DE=-2.88D-06 OVMax= 1.09D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.44D-06    CP:  9.62D-01  1.10D+00  9.90D-01  1.30D+00  1.93D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00  1.67D+00  1.53D+00
 E= -2905.10569604017     Delta-E=       -0.000000875393 Rises=F Damp=F
 DIIS: error= 1.80D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10569604017     IErMin=11 ErrMin= 1.80D-05
 ErrMax= 1.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 4.96D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03 0.265D-03-0.296D-02-0.213D-01-0.100D-01 0.882D-01
 Coeff-Com: -0.161D-01-0.124D+00-0.136D+00 0.295D+00 0.928D+00
 Coeff:      0.103D-03 0.265D-03-0.296D-02-0.213D-01-0.100D-01 0.882D-01
 Coeff:     -0.161D-01-0.124D+00-0.136D+00 0.295D+00 0.928D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.96D-06 MaxDP=1.09D-03 DE=-8.75D-07 OVMax= 3.64D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  9.62D-01  1.10D+00  9.91D-01  1.30D+00  1.95D+00
                    CP:  3.00D+00  3.00D+00  2.10D+00  1.78D+00  1.84D+00
                    CP:  1.06D+00
 E= -2905.10569621199     Delta-E=       -0.000000171825 Rises=F Damp=F
 DIIS: error= 1.48D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10569621199     IErMin=12 ErrMin= 1.48D-05
 ErrMax= 1.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-08 BMatP= 1.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.799D-04 0.206D-02-0.138D-02-0.177D-01-0.243D-01 0.333D-01
 Coeff-Com:  0.349D-01-0.197D-01-0.769D-01-0.529D-01 0.260D+00 0.863D+00
 Coeff:     -0.799D-04 0.206D-02-0.138D-02-0.177D-01-0.243D-01 0.333D-01
 Coeff:      0.349D-01-0.197D-01-0.769D-01-0.529D-01 0.260D+00 0.863D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.07D-07 MaxDP=6.55D-05 DE=-1.72D-07 OVMax= 1.57D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.09D-07    CP:  9.62D-01  1.10D+00  9.91D-01  1.30D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00  1.78D+00  1.88D+00
                    CP:  1.17D+00  1.07D+00
 E= -2905.10569628297     Delta-E=       -0.000000070981 Rises=F Damp=F
 DIIS: error= 1.29D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10569628297     IErMin=13 ErrMin= 1.29D-05
 ErrMax= 1.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-08 BMatP= 5.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-04-0.498D-03 0.140D-02 0.119D-01 0.798D-02-0.415D-01
 Coeff-Com:  0.208D-02 0.601D-01 0.620D-01-0.147D+00-0.487D+00 0.236D-01
 Coeff-Com:  0.151D+01
 Coeff:     -0.196D-04-0.498D-03 0.140D-02 0.119D-01 0.798D-02-0.415D-01
 Coeff:      0.208D-02 0.601D-01 0.620D-01-0.147D+00-0.487D+00 0.236D-01
 Coeff:      0.151D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.21D-06 MaxDP=2.44D-04 DE=-7.10D-08 OVMax= 2.45D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.01D-07    CP:  9.62D-01  1.10D+00  9.91D-01  1.30D+00  1.96D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00  1.79D+00  1.96D+00
                    CP:  1.20D+00  1.40D+00  1.86D+00
 E= -2905.10569638370     Delta-E=       -0.000000100731 Rises=F Damp=F
 DIIS: error= 9.81D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10569638370     IErMin=14 ErrMin= 9.81D-06
 ErrMax= 9.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 3.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.852D-04-0.193D-02 0.995D-03 0.144D-01 0.220D-01-0.197D-01
 Coeff-Com: -0.348D-01 0.343D-02 0.646D-01 0.666D-01-0.249D+00-0.824D+00
 Coeff-Com:  0.782D-01 0.188D+01
 Coeff:      0.852D-04-0.193D-02 0.995D-03 0.144D-01 0.220D-01-0.197D-01
 Coeff:     -0.348D-01 0.343D-02 0.646D-01 0.666D-01-0.249D+00-0.824D+00
 Coeff:      0.782D-01 0.188D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.35D-06 MaxDP=1.31D-04 DE=-1.01D-07 OVMax= 3.84D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.18D-07    CP:  9.62D-01  1.10D+00  9.90D-01  1.30D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00  1.78D+00  2.01D+00
                    CP:  1.25D+00  1.73D+00  3.00D+00  2.31D+00
 E= -2905.10569648998     Delta-E=       -0.000000106277 Rises=F Damp=F
 DIIS: error= 5.02D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10569648998     IErMin=15 ErrMin= 5.02D-06
 ErrMax= 5.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-09 BMatP= 2.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-04-0.732D-03-0.136D-03 0.129D-02 0.660D-02 0.107D-01
 Coeff-Com: -0.186D-01-0.326D-01 0.112D-01 0.105D+00 0.179D+00-0.417D+00
 Coeff-Com: -0.796D+00 0.802D+00 0.115D+01
 Coeff:      0.567D-04-0.732D-03-0.136D-03 0.129D-02 0.660D-02 0.107D-01
 Coeff:     -0.186D-01-0.326D-01 0.112D-01 0.105D+00 0.179D+00-0.417D+00
 Coeff:     -0.796D+00 0.802D+00 0.115D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.12D-04 DE=-1.06D-07 OVMax= 2.80D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.77D-07    CP:  9.62D-01  1.10D+00  9.90D-01  1.30D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  1.78D+00  2.01D+00
                    CP:  1.29D+00  1.82D+00  3.00D+00  3.00D+00  1.81D+00
 E= -2905.10569652770     Delta-E=       -0.000000037720 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10569652770     IErMin=16 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 9.02D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-06 0.294D-03-0.431D-03-0.433D-02-0.420D-02 0.115D-01
 Coeff-Com:  0.314D-02-0.197D-01-0.392D-02 0.150D-01 0.195D+00 0.656D-01
 Coeff-Com: -0.387D+00-0.301D+00 0.518D+00 0.911D+00
 Coeff:     -0.417D-06 0.294D-03-0.431D-03-0.433D-02-0.420D-02 0.115D-01
 Coeff:      0.314D-02-0.197D-01-0.392D-02 0.150D-01 0.195D+00 0.656D-01
 Coeff:     -0.387D+00-0.301D+00 0.518D+00 0.911D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.10D-07 MaxDP=4.91D-05 DE=-3.77D-08 OVMax= 1.25D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  9.62D-01  1.10D+00  9.91D-01  1.30D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  1.78D+00  2.00D+00
                    CP:  1.31D+00  1.80D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.54D+00
 E= -2905.10569653440     Delta-E=       -0.000000006694 Rises=F Damp=F
 DIIS: error= 9.49D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10569653440     IErMin=17 ErrMin= 9.49D-07
 ErrMax= 9.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-10 BMatP= 3.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.924D-05 0.263D-03-0.226D-03-0.226D-02-0.289D-02 0.319D-02
 Coeff-Com:  0.550D-02-0.344D-02 0.360D-03-0.272D-01 0.432D-01 0.121D+00
 Coeff-Com:  0.683D-01-0.337D+00-0.114D+00 0.372D+00 0.873D+00
 Coeff:     -0.924D-05 0.263D-03-0.226D-03-0.226D-02-0.289D-02 0.319D-02
 Coeff:      0.550D-02-0.344D-02 0.360D-03-0.272D-01 0.432D-01 0.121D+00
 Coeff:      0.683D-01-0.337D+00-0.114D+00 0.372D+00 0.873D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.68D-07 MaxDP=6.31D-05 DE=-6.69D-09 OVMax= 4.65D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.55D-08    CP:  9.62D-01  1.10D+00  9.91D-01  1.30D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  1.79D+00  1.98D+00
                    CP:  1.35D+00  1.76D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.71D+00  1.15D+00
 E= -2905.10569653530     Delta-E=       -0.000000000909 Rises=F Damp=F
 DIIS: error= 5.93D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10569653530     IErMin=18 ErrMin= 5.93D-07
 ErrMax= 5.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-10 BMatP= 9.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-05 0.209D-04-0.196D-04 0.321D-04 0.558D-04-0.495D-03
 Coeff-Com:  0.787D-03 0.189D-02 0.152D-03-0.983D-02-0.302D-01 0.147D-01
 Coeff-Com:  0.106D+00-0.225D-01-0.151D+00-0.104D+00 0.282D+00 0.912D+00
 Coeff:     -0.203D-05 0.209D-04-0.196D-04 0.321D-04 0.558D-04-0.495D-03
 Coeff:      0.787D-03 0.189D-02 0.152D-03-0.983D-02-0.302D-01 0.147D-01
 Coeff:      0.106D+00-0.225D-01-0.151D+00-0.104D+00 0.282D+00 0.912D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.60D-08 MaxDP=1.68D-05 DE=-9.09D-10 OVMax= 1.76D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.85D-08    CP:  9.62D-01  1.10D+00  9.91D-01  1.30D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  1.79D+00  1.98D+00
                    CP:  1.38D+00  1.76D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  1.77D+00  1.23D+00  1.34D+00
 E= -2905.10569653545     Delta-E=       -0.000000000142 Rises=F Damp=F
 DIIS: error= 4.73D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.10569653545     IErMin=19 ErrMin= 4.73D-07
 ErrMax= 4.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-11 BMatP= 1.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-06-0.260D-04 0.455D-04 0.342D-03 0.297D-03-0.768D-03
 Coeff-Com: -0.558D-03 0.129D-02-0.907D-03 0.427D-02-0.846D-02-0.120D-01
 Coeff-Com: -0.848D-02 0.374D-01 0.168D-01-0.395D-01-0.937D-01-0.655D-02
 Coeff-Com:  0.111D+01
 Coeff:      0.241D-06-0.260D-04 0.455D-04 0.342D-03 0.297D-03-0.768D-03
 Coeff:     -0.558D-03 0.129D-02-0.907D-03 0.427D-02-0.846D-02-0.120D-01
 Coeff:     -0.848D-02 0.374D-01 0.168D-01-0.395D-01-0.937D-01-0.655D-02
 Coeff:      0.111D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.39D-08 MaxDP=7.50D-06 DE=-1.42D-10 OVMax= 7.66D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.99D-08    CP:  9.62D-01  1.10D+00  9.91D-01  1.30D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  2.13D+00  1.79D+00  1.98D+00
                    CP:  1.37D+00  1.77D+00  3.00D+00  3.00D+00  2.56D+00
                    CP:  1.78D+00  1.24D+00  1.40D+00  1.20D+00
 E= -2905.10569653552     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 4.07D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10569653552     IErMin=20 ErrMin= 4.07D-07
 ErrMax= 4.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-11 BMatP= 5.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-05-0.174D-04 0.898D-05-0.107D-04 0.114D-04 0.229D-03
 Coeff-Com: -0.373D-03-0.108D-02 0.528D-03 0.329D-02 0.172D-01-0.501D-02
 Coeff-Com: -0.494D-01 0.530D-02 0.700D-01 0.493D-01-0.136D+00-0.462D+00
 Coeff-Com: -0.122D+00 0.163D+01
 Coeff:      0.160D-05-0.174D-04 0.898D-05-0.107D-04 0.114D-04 0.229D-03
 Coeff:     -0.373D-03-0.108D-02 0.528D-03 0.329D-02 0.172D-01-0.501D-02
 Coeff:     -0.494D-01 0.530D-02 0.700D-01 0.493D-01-0.136D+00-0.462D+00
 Coeff:     -0.122D+00 0.163D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=8.50D-06 DE=-7.82D-11 OVMax= 1.09D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10569653581     Delta-E=       -0.000000000287 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10569653581     IErMin=20 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 3.67D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-04-0.520D-04-0.435D-03-0.373D-03 0.979D-03 0.605D-03
 Coeff-Com: -0.173D-02 0.634D-03-0.328D-02 0.149D-01 0.121D-01-0.956D-02
 Coeff-Com: -0.362D-01 0.826D-02 0.534D-01 0.386D-01-0.141D+00-0.103D+01
 Coeff-Com:  0.455D+00 0.164D+01
 Coeff:      0.296D-04-0.520D-04-0.435D-03-0.373D-03 0.979D-03 0.605D-03
 Coeff:     -0.173D-02 0.634D-03-0.328D-02 0.149D-01 0.121D-01-0.956D-02
 Coeff:     -0.362D-01 0.826D-02 0.534D-01 0.386D-01-0.141D+00-0.103D+01
 Coeff:      0.455D+00 0.164D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.43D-08 MaxDP=6.20D-06 DE=-2.87D-10 OVMax= 1.50D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.42D-08    CP:  1.00D+00
 E= -2905.10569653595     Delta-E=       -0.000000000141 Rises=F Damp=F
 DIIS: error= 1.70D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10569653595     IErMin=20 ErrMin= 1.70D-07
 ErrMax= 1.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 2.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-04 0.323D-05 0.506D-04-0.901D-04 0.216D-03 0.414D-03
 Coeff-Com: -0.608D-03-0.201D-02-0.777D-02 0.697D-02 0.270D-01-0.141D-01
 Coeff-Com: -0.386D-01-0.967D-02 0.101D+00 0.248D+00-0.274D+00-0.100D+01
 Coeff-Com:  0.607D+00 0.136D+01
 Coeff:     -0.161D-04 0.323D-05 0.506D-04-0.901D-04 0.216D-03 0.414D-03
 Coeff:     -0.608D-03-0.201D-02-0.777D-02 0.697D-02 0.270D-01-0.141D-01
 Coeff:     -0.386D-01-0.967D-02 0.101D+00 0.248D+00-0.274D+00-0.100D+01
 Coeff:      0.607D+00 0.136D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.14D-08 MaxDP=6.72D-06 DE=-1.41D-10 OVMax= 1.33D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.80D-08    CP:  1.00D+00  1.60D+00
 E= -2905.10569653598     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 4.32D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10569653598     IErMin=20 ErrMin= 4.32D-08
 ErrMax= 4.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 1.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-04 0.709D-05-0.152D-03 0.345D-04 0.493D-03-0.320D-03
 Coeff-Com:  0.741D-05-0.468D-02 0.255D-03 0.900D-02 0.171D-02-0.123D-01
 Coeff-Com: -0.120D-01 0.208D-01 0.889D-01 0.113D+00-0.294D+00-0.188D+00
 Coeff-Com:  0.281D+00 0.997D+00
 Coeff:      0.283D-04 0.709D-05-0.152D-03 0.345D-04 0.493D-03-0.320D-03
 Coeff:      0.741D-05-0.468D-02 0.255D-03 0.900D-02 0.171D-02-0.123D-01
 Coeff:     -0.120D-01 0.208D-01 0.889D-01 0.113D+00-0.294D+00-0.188D+00
 Coeff:      0.281D+00 0.997D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.87D-08 MaxDP=5.58D-06 DE=-2.55D-11 OVMax= 3.50D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.35D-08    CP:  1.00D+00  1.73D+00  1.10D+00
 E= -2905.10569653609     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 9.54D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.10569653609     IErMin=20 ErrMin= 9.54D-09
 ErrMax= 9.54D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-05 0.503D-05-0.390D-04 0.599D-05 0.842D-04 0.299D-03
 Coeff-Com:  0.246D-03-0.144D-02-0.221D-02 0.343D-02 0.309D-02-0.262D-02
 Coeff-Com: -0.128D-01-0.188D-01 0.863D-01 0.110D+00-0.177D+00-0.193D+00
 Coeff-Com:  0.298D+00 0.906D+00
 Coeff:     -0.162D-05 0.503D-05-0.390D-04 0.599D-05 0.842D-04 0.299D-03
 Coeff:      0.246D-03-0.144D-02-0.221D-02 0.343D-02 0.309D-02-0.262D-02
 Coeff:     -0.128D-01-0.188D-01 0.863D-01 0.110D+00-0.177D+00-0.193D+00
 Coeff:      0.298D+00 0.906D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.87D-09 MaxDP=9.76D-07 DE=-1.07D-10 OVMax= 8.43D-07

 Error on total polarization charges =  0.01662
 SCF Done:  E(UBHandHLYP) =  -2905.10569654     A.U. after   24 cycles
            NFock= 24  Conv=0.49D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900722272377D+03 PE=-1.122479303585D+04 EE= 3.243617144685D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Wed Aug  4 22:42:42 2021, MaxMem=  4294967296 cpu:     11536.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.12042348D+03


 **** Warning!!: The largest beta MO coefficient is  0.12343436D+03

 Leave Link  801 at Wed Aug  4 22:42:42 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Wed Aug  4 22:42:43 2021, MaxMem=  4294967296 cpu:        20.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Wed Aug  4 22:42:44 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     253
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Wed Aug  4 22:57:43 2021, MaxMem=  4294967296 cpu:     14332.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.54D+02 2.80D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.26D+01 4.74D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.65D-01 2.01D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.32D-03 6.32D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.11D-05 6.35D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.51D-07 4.77D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 4.97D-09 5.16D-06.
     35 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 4.78D-11 3.82D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.04D-13 3.80D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.28D-14 5.88D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.43D-16 1.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   872 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 00:27:27 2021, MaxMem=  4294967296 cpu:     86003.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     253
 Leave Link  701 at Thu Aug  5 00:27:46 2021, MaxMem=  4294967296 cpu:       290.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 00:27:46 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 00:37:50 2021, MaxMem=  4294967296 cpu:      9655.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 2.07925689D-01-3.64297511D+00 5.19505071D-01
 Polarizability= 2.35238768D+02-3.85121830D+00 2.18288492D+02
                -6.80804200D+00-2.13046435D+00 1.97025809D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000104345   -0.000028256   -0.000371131
      2        6          -0.000045033    0.000073933   -0.000300960
      3        6          -0.000197780   -0.000236131   -0.000022628
      4        1           0.000409528    0.000558070   -0.000132192
      5        1           0.000103283    0.000067865   -0.000016557
      6        1           0.000076378    0.000055771   -0.000024777
      7        6          -0.000113725   -0.000010468    0.000153993
      8        1           0.000069468    0.000010178    0.000033844
      9        1          -0.000073039    0.000078796   -0.000057529
     10        1          -0.000014762    0.000032976   -0.000011883
     11        6          -0.000262519   -0.000378204   -0.000120275
     12        8           0.000464495    0.000116755    0.000193871
     13        7          -0.000405276    0.000145180   -0.000310989
     14        1           0.000221276   -0.000147416    0.000173466
     15        1          -0.000119723   -0.000051317    0.000096183
     16       29           0.000095265    0.000271126    0.000629172
     17        1          -0.000001077   -0.000013486   -0.000112349
     18        1           0.000026166   -0.000024875   -0.000044109
     19        1           0.000002821    0.000017382   -0.000062993
     20        6          -0.000002889    0.000031452   -0.000009771
     21        6          -0.000062950    0.000052165   -0.000010803
     22        1          -0.000038287   -0.000028639    0.000038323
     23        6          -0.000020100   -0.000045733   -0.000007743
     24        1          -0.000018002   -0.000009613    0.000008705
     25        8           0.000108412    0.000002375   -0.000074087
     26        6           0.000043117   -0.000100079    0.000068617
     27        1           0.000006727   -0.000004311    0.000007131
     28        7          -0.000012662   -0.000122449   -0.000217628
     29        6          -0.000027909    0.000163126   -0.000120425
     30        8           0.000167633   -0.000127759   -0.000097087
     31        1           0.000022067   -0.000037252    0.000081483
     32        1           0.000004028   -0.000020833   -0.000004764
     33       17          -0.000451272   -0.000611557    0.000053842
     34        1           0.000009134   -0.000017730    0.000067896
     35        1           0.000027828   -0.000022626    0.000119978
     36        8           0.000072371    0.000038731    0.000189712
     37        1           0.000039409    0.000116175   -0.000102814
     38        1           0.000032770   -0.000032203    0.000037120
     39        1          -0.000187853    0.000048564    0.000325562
     40        1          -0.000051665    0.000190316   -0.000045402
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000629172 RMS     0.000168288
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Aug  5 00:37:50 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001309411 RMS     0.000226284
 Search for a local minimum.
 Step number   7 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22628D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0 -1  1  0  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.87187.
 Iteration  1 RMS(Cart)=  0.07111458 RMS(Int)=  0.00272852
 Iteration  2 RMS(Cart)=  0.00315294 RMS(Int)=  0.00004036
 Iteration  3 RMS(Cart)=  0.00000398 RMS(Int)=  0.00004027
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00004027
 ITry= 1 IFail=0 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92330   0.00016  -0.00044   0.00000  -0.00044   2.92286
    R2        2.85307  -0.00039  -0.00085   0.00000  -0.00091   2.85215
    R3        2.78931   0.00055   0.00068   0.00000   0.00069   2.79000
    R4        2.04812   0.00010   0.00034   0.00000   0.00034   2.04847
    R5        2.88218  -0.00012  -0.00078   0.00000  -0.00078   2.88140
    R6        2.87945  -0.00003   0.00028   0.00000   0.00028   2.87973
    R7        2.05617   0.00006  -0.00009   0.00000  -0.00009   2.05608
    R8        2.05260  -0.00070  -0.00069   0.00000  -0.00069   2.05191
    R9        2.04963   0.00007  -0.00004   0.00000  -0.00004   2.04959
   R10        2.05503   0.00001  -0.00030   0.00000  -0.00030   2.05473
   R11        2.05141   0.00005   0.00018   0.00000   0.00018   2.05159
   R12        2.04850   0.00011  -0.00013   0.00000  -0.00013   2.04837
   R13        2.05031  -0.00002   0.00006   0.00000   0.00006   2.05037
   R14        2.29461  -0.00036   0.00089   0.00000   0.00083   2.29544
   R15        2.45563   0.00017  -0.00146   0.00000  -0.00146   2.45417
   R16        3.99118   0.00023  -0.03811   0.00000  -0.03810   3.95308
   R17        1.90515   0.00022   0.00020   0.00000   0.00020   1.90535
   R18        1.90743   0.00013  -0.00004   0.00000  -0.00004   1.90740
   R19        3.83621   0.00004   0.00411   0.00000   0.00418   3.84038
   R20        3.81707   0.00013   0.00629   0.00000   0.00629   3.82336
   R21        4.31647   0.00051   0.00253   0.00000   0.00253   4.31900
   R22        2.05601  -0.00006   0.00002   0.00000   0.00002   2.05603
   R23        2.04898   0.00005   0.00003   0.00000   0.00003   2.04901
   R24        2.05529   0.00005   0.00006   0.00000   0.00006   2.05536
   R25        2.88510   0.00011   0.00018   0.00000   0.00018   2.88527
   R26        2.04972  -0.00001   0.00003   0.00000   0.00003   2.04975
   R27        2.88711  -0.00006  -0.00005   0.00000  -0.00005   2.88706
   R28        2.91906   0.00016   0.00112   0.00000   0.00112   2.92018
   R29        2.05538  -0.00005   0.00002   0.00000   0.00002   2.05540
   R30        2.04315   0.00000  -0.00012   0.00000  -0.00012   2.04303
   R31        2.05054   0.00000   0.00006   0.00000   0.00006   2.05060
   R32        2.46287  -0.00009   0.00217   0.00000   0.00217   2.46503
   R33        1.81549   0.00008  -0.00022   0.00000  -0.00022   1.81527
   R34        2.78559  -0.00041  -0.00018   0.00000  -0.00018   2.78541
   R35        2.87084  -0.00017   0.00070   0.00000   0.00070   2.87154
   R36        2.05741  -0.00003  -0.00011   0.00000  -0.00011   2.05730
   R37        1.90878   0.00005  -0.00025   0.00000  -0.00025   1.90853
   R38        1.90538   0.00007  -0.00004   0.00000  -0.00004   1.90534
   R39        2.28619   0.00015  -0.00165   0.00000  -0.00165   2.28454
   R40        1.81628   0.00010   0.00019   0.00000   0.00019   1.81647
    A1        1.97056  -0.00048   0.00529   0.00000   0.00527   1.97583
    A2        1.93941   0.00131   0.00649   0.00000   0.00648   1.94588
    A3        1.88762  -0.00039  -0.00246   0.00000  -0.00245   1.88517
    A4        1.86877  -0.00036  -0.00023   0.00000  -0.00018   1.86859
    A5        1.87403   0.00029  -0.00488   0.00000  -0.00489   1.86914
    A6        1.92245  -0.00040  -0.00486   0.00000  -0.00488   1.91757
    A7        1.96957   0.00071   0.00161   0.00000   0.00161   1.97118
    A8        1.96579  -0.00046  -0.00030   0.00000  -0.00030   1.96549
    A9        1.81063  -0.00008  -0.00007   0.00000  -0.00007   1.81056
   A10        1.94721  -0.00035  -0.00030   0.00000  -0.00030   1.94692
   A11        1.89161   0.00002  -0.00056   0.00000  -0.00056   1.89105
   A12        1.86955   0.00018  -0.00051   0.00000  -0.00051   1.86905
   A13        1.96640   0.00012  -0.00046   0.00000  -0.00046   1.96593
   A14        1.91163  -0.00012  -0.00002   0.00000  -0.00002   1.91161
   A15        1.94484  -0.00005   0.00125   0.00000   0.00125   1.94608
   A16        1.87420   0.00004  -0.00104   0.00000  -0.00104   1.87316
   A17        1.88818   0.00000  -0.00017   0.00000  -0.00017   1.88800
   A18        1.87506   0.00001   0.00040   0.00000   0.00040   1.87546
   A19        1.94599   0.00006  -0.00024   0.00000  -0.00024   1.94575
   A20        1.95435  -0.00006   0.00017   0.00000   0.00017   1.95452
   A21        1.90381   0.00003  -0.00015   0.00000  -0.00015   1.90366
   A22        1.88953   0.00001   0.00065   0.00000   0.00065   1.89018
   A23        1.88458  -0.00004  -0.00043   0.00000  -0.00043   1.88415
   A24        1.88330   0.00001  -0.00001   0.00000  -0.00001   1.88329
   A25        2.13963   0.00009  -0.00047   0.00000  -0.00044   2.13919
   A26        2.00254  -0.00025   0.00204   0.00000   0.00202   2.00457
   A27        2.14101   0.00016  -0.00157   0.00000  -0.00158   2.13942
   A28        1.98639   0.00034   0.01126   0.00000   0.01140   1.99779
   A29        1.93005   0.00007   0.00278   0.00000   0.00270   1.93275
   A30        1.91824  -0.00024  -0.00128   0.00000  -0.00131   1.91693
   A31        1.98993   0.00032   0.00573   0.00000   0.00594   1.99587
   A32        1.85022  -0.00001  -0.00286   0.00000  -0.00284   1.84738
   A33        1.90540  -0.00006   0.00094   0.00000   0.00088   1.90628
   A34        1.86375  -0.00011  -0.00629   0.00000  -0.00635   1.85740
   A35        1.38435  -0.00038   0.00413   0.00000   0.00412   1.38847
   A36        1.60786   0.00013  -0.01063   0.00000  -0.01057   1.59729
   A37        2.51325   0.00036   0.12047   0.00000   0.12049   2.63373
   A38        1.67751   0.00041  -0.00550   0.00000  -0.00589   1.67163
   A39        1.66915  -0.00045  -0.00466   0.00000  -0.00452   1.66463
   A40        1.89318  -0.00005   0.00011   0.00000   0.00011   1.89328
   A41        1.97425   0.00003   0.00017   0.00000   0.00017   1.97442
   A42        1.87008  -0.00001  -0.00021   0.00000  -0.00021   1.86987
   A43        1.94123   0.00006   0.00039   0.00000   0.00039   1.94161
   A44        1.87659  -0.00002  -0.00021   0.00000  -0.00021   1.87638
   A45        1.90476  -0.00001  -0.00028   0.00000  -0.00028   1.90448
   A46        1.88841   0.00003  -0.00061   0.00000  -0.00061   1.88780
   A47        1.90173  -0.00005  -0.00020   0.00000  -0.00020   1.90153
   A48        1.88418  -0.00001  -0.00060   0.00000  -0.00060   1.88358
   A49        1.90382  -0.00003  -0.00045   0.00000  -0.00045   1.90337
   A50        1.94552  -0.00012   0.00110   0.00000   0.00110   1.94662
   A51        1.93897   0.00018   0.00070   0.00000   0.00070   1.93967
   A52        1.92346   0.00002  -0.00012   0.00000  -0.00012   1.92334
   A53        1.96713   0.00002  -0.00004   0.00000  -0.00004   1.96708
   A54        1.91264  -0.00004  -0.00003   0.00000  -0.00003   1.91261
   A55        1.89209   0.00000   0.00007   0.00000   0.00007   1.89216
   A56        1.88019   0.00000   0.00000   0.00000   0.00000   1.88019
   A57        1.88594   0.00001   0.00013   0.00000   0.00013   1.88607
   A58        1.91984  -0.00001  -0.00129   0.00000  -0.00129   1.91855
   A59        2.00910  -0.00024  -0.00190   0.00000  -0.00190   2.00720
   A60        2.01147   0.00057  -0.00166   0.00000  -0.00166   2.00981
   A61        1.89471  -0.00002   0.00002   0.00000   0.00002   1.89472
   A62        1.84908  -0.00036   0.00331   0.00000   0.00331   1.85239
   A63        1.85720   0.00017   0.00041   0.00000   0.00041   1.85761
   A64        1.82819  -0.00013   0.00013   0.00000   0.00013   1.82831
   A65        1.97935   0.00000   0.00525   0.00000   0.00525   1.98460
   A66        1.84830  -0.00001  -0.00474   0.00000  -0.00474   1.84357
   A67        1.92970   0.00012   0.00142   0.00000   0.00143   1.93113
   A68        1.93289  -0.00012  -0.00107   0.00000  -0.00107   1.93183
   A69        1.91799  -0.00007  -0.00243   0.00000  -0.00244   1.91554
   A70        1.85028   0.00010   0.00127   0.00000   0.00128   1.85155
   A71        2.01779   0.00025  -0.00284   0.00000  -0.00284   2.01495
   A72        2.13681   0.00006  -0.00016   0.00000  -0.00016   2.13665
   A73        2.12823  -0.00031   0.00299   0.00000   0.00299   2.13122
   A74        1.92897   0.00019   0.00112   0.00000   0.00112   1.93009
   A75        2.99221  -0.00025  -0.00651   0.00000  -0.00645   2.98576
   A76        3.28626  -0.00039  -0.02304   0.00000  -0.02305   3.26322
    D1       -0.96821   0.00025   0.00719   0.00000   0.00717  -0.96104
    D2        1.25591  -0.00002   0.00789   0.00000   0.00787   1.26378
    D3       -3.01173  -0.00008   0.00711   0.00000   0.00709  -3.00464
    D4        1.13182   0.00038   0.01533   0.00000   0.01534   1.14716
    D5       -2.92725   0.00011   0.01603   0.00000   0.01604  -2.91121
    D6       -0.91170   0.00006   0.01525   0.00000   0.01526  -0.89644
    D7       -3.03929   0.00043   0.01169   0.00000   0.01169  -3.02760
    D8       -0.81517   0.00017   0.01240   0.00000   0.01240  -0.80278
    D9        1.20038   0.00011   0.01162   0.00000   0.01162   1.21199
   D10        1.88094   0.00087   0.04516   0.00000   0.04516   1.92610
   D11       -1.25699   0.00075   0.03913   0.00000   0.03911  -1.21787
   D12       -0.25905  -0.00022   0.03374   0.00000   0.03373  -0.22532
   D13        2.88621  -0.00034   0.02770   0.00000   0.02769   2.91389
   D14       -2.32327   0.00029   0.04202   0.00000   0.04202  -2.28125
   D15        0.82198   0.00017   0.03599   0.00000   0.03597   0.85796
   D16        0.33158   0.00023  -0.07398   0.00000  -0.07397   0.25761
   D17        2.36838   0.00011  -0.07661   0.00000  -0.07663   2.29176
   D18       -1.82319   0.00002  -0.08176   0.00000  -0.08175  -1.90495
   D19        2.49085   0.00021  -0.06343   0.00000  -0.06342   2.42743
   D20       -1.75553   0.00009  -0.06605   0.00000  -0.06608  -1.82161
   D21        0.33608   0.00000  -0.07121   0.00000  -0.07120   0.26488
   D22       -1.75990   0.00013  -0.07187   0.00000  -0.07186  -1.83176
   D23        0.27690   0.00002  -0.07449   0.00000  -0.07451   0.20239
   D24        2.36851  -0.00008  -0.07965   0.00000  -0.07964   2.28887
   D25       -0.95922  -0.00020  -0.00161   0.00000  -0.00161  -0.96083
   D26       -3.04400  -0.00025   0.00001   0.00000   0.00001  -3.04400
   D27        1.16693  -0.00015  -0.00126   0.00000  -0.00126   1.16567
   D28        3.09009   0.00014  -0.00229   0.00000  -0.00229   3.08780
   D29        1.00531   0.00008  -0.00067   0.00000  -0.00067   1.00463
   D30       -1.06694   0.00018  -0.00194   0.00000  -0.00194  -1.06888
   D31        1.03583   0.00011  -0.00115   0.00000  -0.00115   1.03467
   D32       -1.04896   0.00006   0.00046   0.00000   0.00046  -1.04849
   D33       -3.12121   0.00015  -0.00080   0.00000  -0.00080  -3.12201
   D34        0.89408  -0.00016   0.00341   0.00000   0.00341   0.89749
   D35       -1.22605  -0.00017   0.00263   0.00000   0.00263  -1.22342
   D36        2.97381  -0.00015   0.00263   0.00000   0.00263   2.97644
   D37        3.12998   0.00014   0.00511   0.00000   0.00511   3.13508
   D38        1.00985   0.00013   0.00432   0.00000   0.00432   1.01417
   D39       -1.07347   0.00015   0.00433   0.00000   0.00433  -1.06914
   D40       -1.08571   0.00007   0.00395   0.00000   0.00395  -1.08176
   D41        3.07735   0.00007   0.00317   0.00000   0.00317   3.08051
   D42        0.99402   0.00008   0.00317   0.00000   0.00317   0.99720
   D43        0.05400   0.00042   0.01915   0.00000   0.01909   0.07309
   D44       -3.09155   0.00055   0.02566   0.00000   0.02561  -3.06594
   D45        3.12226  -0.00001   0.00669   0.00000   0.00670   3.12896
   D46       -0.01567  -0.00013   0.00066   0.00000   0.00065  -0.01502
   D47        0.11702  -0.00028  -0.04654   0.00000  -0.04648   0.07054
   D48        3.11394   0.00011  -0.02350   0.00000  -0.02343   3.09051
   D49       -1.37848  -0.00036  -0.00042   0.00000  -0.00068  -1.37915
   D50       -0.25847   0.00014   0.06421   0.00000   0.06414  -0.19433
   D51        2.25269   0.00047   0.18798   0.00000   0.18797   2.44066
   D52       -2.42654  -0.00013   0.05560   0.00000   0.05555  -2.37099
   D53        0.08462   0.00020   0.17938   0.00000   0.17938   0.26400
   D54        1.86355  -0.00003   0.06171   0.00000   0.06169   1.92525
   D55       -1.90847   0.00030   0.18548   0.00000   0.18552  -1.72295
   D56       -1.33289   0.00021   0.06264   0.00000   0.06264  -1.27025
   D57        2.83560   0.00023   0.05649   0.00000   0.05650   2.89211
   D58        0.77792   0.00013   0.06268   0.00000   0.06270   0.84061
   D59        2.74328   0.00007   0.06666   0.00000   0.06665   2.80993
   D60        0.62859   0.00010   0.06051   0.00000   0.06051   0.68910
   D61       -1.42910  -0.00001   0.06670   0.00000   0.06671  -1.36239
   D62        0.72777   0.00006   0.06515   0.00000   0.06513   0.79290
   D63       -1.38692   0.00009   0.05900   0.00000   0.05900  -1.32793
   D64        2.83857  -0.00002   0.06519   0.00000   0.06519   2.90377
   D65       -1.10764   0.00003  -0.00265   0.00000  -0.00262  -1.11027
   D66        3.05240   0.00019  -0.00122   0.00000  -0.00120   3.05121
   D67        1.05563   0.00002  -0.00083   0.00000  -0.00082   1.05481
   D68        2.64830  -0.00028  -0.12297   0.00000  -0.12299   2.52531
   D69        0.52516  -0.00012  -0.12154   0.00000  -0.12156   0.40360
   D70       -1.47161  -0.00029  -0.12115   0.00000  -0.12118  -1.59280
   D71       -0.95323  -0.00001  -0.00011   0.00000  -0.00011  -0.95335
   D72       -3.01972   0.00006   0.00073   0.00000   0.00073  -3.01899
   D73        1.11594  -0.00007  -0.00058   0.00000  -0.00058   1.11537
   D74       -3.08892  -0.00001  -0.00067   0.00000  -0.00067  -3.08959
   D75        1.12777   0.00005   0.00018   0.00000   0.00018   1.12795
   D76       -1.01975  -0.00007  -0.00113   0.00000  -0.00113  -1.02088
   D77        1.12670  -0.00001  -0.00046   0.00000  -0.00046   1.12624
   D78       -0.93979   0.00005   0.00038   0.00000   0.00038  -0.93941
   D79       -3.08731  -0.00007  -0.00092   0.00000  -0.00092  -3.08823
   D80       -3.09084   0.00004   0.00097   0.00000   0.00097  -3.08987
   D81        1.07610   0.00002   0.00099   0.00000   0.00099   1.07709
   D82       -1.02470   0.00003   0.00088   0.00000   0.00088  -1.02382
   D83       -1.03272   0.00002  -0.00014   0.00000  -0.00014  -1.03286
   D84        3.13422   0.00000  -0.00011   0.00000  -0.00011   3.13410
   D85        1.03342   0.00001  -0.00022   0.00000  -0.00023   1.03319
   D86        1.11871  -0.00003   0.00141   0.00000   0.00141   1.12011
   D87       -0.99754  -0.00006   0.00143   0.00000   0.00143  -0.99611
   D88       -3.09834  -0.00005   0.00132   0.00000   0.00132  -3.09702
   D89        1.43387  -0.00016   0.00462   0.00000   0.00462   1.43848
   D90       -0.72706   0.00006   0.00308   0.00000   0.00308  -0.72399
   D91       -2.77048  -0.00011   0.00393   0.00000   0.00393  -2.76655
   D92       -0.63784  -0.00011   0.00509   0.00000   0.00509  -0.63275
   D93       -2.79877   0.00011   0.00355   0.00000   0.00355  -2.79522
   D94        1.44100  -0.00006   0.00441   0.00000   0.00441   1.44541
   D95       -2.76516  -0.00011   0.00441   0.00000   0.00441  -2.76075
   D96        1.35709   0.00011   0.00287   0.00000   0.00287   1.35996
   D97       -0.68632  -0.00006   0.00372   0.00000   0.00372  -0.68260
   D98       -3.10166  -0.00001   0.00053   0.00000   0.00053  -3.10113
   D99        0.01176  -0.00002   0.00011   0.00000   0.00011   0.01187
   D100      -2.84134  -0.00002   0.00373   0.00000   0.00372  -2.83762
   D101      -0.76622  -0.00012   0.00043   0.00000   0.00043  -0.76579
   D102       1.27220  -0.00011  -0.00012   0.00000  -0.00012   1.27208
   D103      -0.59691   0.00026   0.00285   0.00000   0.00285  -0.59406
   D104       1.47822   0.00016  -0.00045   0.00000  -0.00045   1.47777
   D105      -2.76655   0.00017  -0.00100   0.00000  -0.00100  -2.76755
   D106       1.34229   0.00004   0.00458   0.00000   0.00458   1.34686
   D107      -2.86578  -0.00007   0.00128   0.00000   0.00128  -2.86449
   D108      -0.82735  -0.00006   0.00073   0.00000   0.00073  -0.82662
   D109      -0.55747  -0.00016  -0.00746   0.00000  -0.00746  -0.56493
   D110       2.61214  -0.00016  -0.00699   0.00000  -0.00699   2.60515
   D111      -2.80051   0.00003  -0.00645   0.00000  -0.00645  -2.80696
   D112       0.36910   0.00004  -0.00597   0.00000  -0.00597   0.36313
   D113       1.52315   0.00004  -0.00829   0.00000  -0.00829   1.51486
   D114      -1.59043   0.00004  -0.00782   0.00000  -0.00782  -1.59825
         Item               Value     Threshold  Converged?
 Maximum Force            0.001309     0.000450     NO 
 RMS     Force            0.000226     0.000300     YES
 Maximum Displacement     0.442267     0.001800     NO 
 RMS     Displacement     0.070860     0.001200     NO 
 Predicted change in Energy=-2.371565D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 00:37:51 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.735215    0.552392    0.705691
      2          6           0        4.000298    0.158450   -0.092235
      3          6           0        3.679519   -0.438319   -1.458215
      4          1           0        3.007176   -1.288624   -1.395405
      5          1           0        4.594567   -0.784040   -1.926734
      6          1           0        3.232558    0.299268   -2.120365
      7          6           0        5.003198    1.300551   -0.201898
      8          1           0        5.225861    1.728905    0.770511
      9          1           0        4.646282    2.093257   -0.849338
     10          1           0        5.929416    0.920132   -0.619811
     11          6           0        1.824718    1.490737   -0.048281
     12          8           0        0.737673    1.149338   -0.469310
     13          7           0        1.932596   -0.632991    1.066856
     14          1           0        2.467882   -1.478227    0.941764
     15          1           0        1.694895   -0.599837    2.047258
     16         29           0        0.177548   -0.796657    0.055406
     17          1           0       -4.431374   -0.363645    0.056969
     18          1           0       -3.810413   -1.078515   -2.228915
     19          1           0       -3.681605    0.604622   -2.735506
     20          6           0       -4.171300   -0.073581   -2.040368
     21          6           0       -3.969277    0.374780   -0.594913
     22          1           0       -4.250025    2.463044   -1.069230
     23          6           0       -4.661657    1.720969   -0.388851
     24          1           0       -4.561331    2.091458    0.621843
     25          8           0       -3.062755    0.977810    2.025367
     26          6           0       -2.469701    0.458050   -0.231221
     27          1           0       -5.231446   -0.066455   -2.269663
     28          7           0       -1.621235   -0.579287   -0.844934
     29          6           0       -2.163373    0.428230    1.256838
     30          8           0       -1.140368   -0.045879    1.692945
     31          1           0       -2.773793    0.947328    2.940965
     32          1           0       -5.719940    1.622976   -0.607802
     33         17           0        0.296198   -3.059019   -0.246630
     34          1           0        4.461356   -0.614278    0.519422
     35          1           0        3.052922    1.069750    1.603724
     36          8           0        2.291529    2.691807   -0.209872
     37          1           0        1.669823    3.232250   -0.705229
     38          1           0       -2.082452    1.415728   -0.574881
     39          1           0       -2.065779   -1.484267   -0.786693
     40          1           0       -1.505844   -0.387460   -1.828032
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546710   0.000000
     3  C    2.560412   1.524773   0.000000
     4  H    2.806761   2.185993   1.085822   0.000000
     5  H    3.488969   2.146353   1.084595   1.748349   0.000000
     6  H    2.880628   2.173147   1.087315   1.760047   1.751034
     7  C    2.554840   1.523886   2.520739   3.480285   2.736340
     8  H    2.755305   2.170868   3.472068   4.326574   3.740129
     9  H    2.905952   2.175770   2.777452   3.797628   3.072832
    10  H    3.477803   2.140092   2.758685   3.744280   2.528650
    11  C    1.509294   2.551483   3.024807   3.307234   4.046635
    12  O    2.393146   3.430564   3.486122   3.457161   4.553863
    13  N    1.476404   2.499052   3.076625   2.765376   4.008801
    14  H    2.061701   2.469042   2.882598   2.406064   3.637715
    15  H    2.051754   3.235322   4.031520   3.748124   4.922869
    16  Cu   2.963860   3.943025   3.831874   3.217714   4.841394
    17  H    7.253961   8.449138   8.251542   7.635247   9.250914
    18  H    7.356427   8.191623   7.556647   6.871565   8.415564
    19  H    7.281493   8.136190   7.543564   7.079552   8.430749
    20  C    7.458729   8.403813   7.880819   7.309093   8.795345
    21  C    6.831788   7.988342   7.740188   7.216551   8.743914
    22  H    7.456173   8.621688   8.452626   8.176086   9.460744
    23  C    7.568177   8.806753   8.682240   8.299506   9.711737
    24  H    7.457569   8.806129   8.867808   8.530917   9.929461
    25  O    5.961458   7.419050   7.720041   7.326832   8.795328
    26  C    5.289410   6.478423   6.334185   5.865354   7.370308
    27  H    8.526628   9.487722   8.955559   8.374540   9.858147
    28  N    4.760650   5.719479   5.337975   4.714697   6.312559
    29  C    4.931059   6.315348   6.500908   6.059419   7.567991
    30  O    4.043853   5.445647   5.771926   5.318312   6.821762
    31  H    5.958321   7.463976   7.932089   7.564601   8.999159
    32  H    8.623286   9.843458   9.660330   9.233650  10.673442
    33  Cl   4.460719   4.908798   4.447793   3.435605   5.145314
    34  H    2.091740   1.088029   2.133841   2.497187   2.455656
    35  H    1.084002   2.145755   3.470211   3.815599   4.275201
    36  O    2.369011   3.058043   3.644526   4.214436   4.509225
    37  H    3.210513   3.905780   4.251934   4.764783   5.116325
    38  H    5.059162   6.230051   6.117032   5.821606   7.158845
    39  H    5.424457   6.322822   5.878214   5.113089   6.793395
    40  H    5.028882   5.799018   5.198783   4.622404   6.114085
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.796113   0.000000
     8  H    3.791344   1.085655   0.000000
     9  H    2.613909   1.083951   1.758572   0.000000
    10  H    3.148044   1.085011   1.755591   1.753664   0.000000
    11  C    2.774012   3.187868   3.506411   2.994319   4.183393
    12  O    3.110153   4.276573   4.692216   4.038890   5.198979
    13  N    3.566145   3.844075   4.063493   4.297478   4.607777
    14  H    3.622272   3.931590   4.233377   4.550711   4.491421
    15  H    4.532314   4.428887   4.418240   4.934947   5.230175
    16  Cu   3.907444   5.267958   5.689931   5.398125   6.040469
    17  H    7.994753   9.583720   9.907073   9.447835  10.461934
    18  H    7.177291   9.351390   9.926350   9.136688  10.072143
    19  H    6.948186   9.073549   9.638420   8.667605   9.846189
    20  C    7.413672   9.457253   9.972796   9.157702  10.248410
    21  C    7.362006   9.028667   9.394073   8.788956   9.913736
    22  H    7.859762   9.366205   9.680704   8.906704  10.305512
    23  C    8.205973   9.675801   9.955260   9.326756  10.623818
    24  H    8.454369   9.632461   9.795034   9.324404  10.628710
    25  O    7.568255   8.374036   8.416649   8.302855   9.373337
    26  C    6.009146   7.520298   7.863856   7.327563   8.420789
    27  H    8.473217  10.530541  11.037267  10.210347  11.325202
    28  N    5.094888   6.915952   7.404063   6.813536   7.701381
    29  C    6.366961   7.365364   7.518581   7.319815   8.322080
    30  O    5.812310   6.568616   6.673052   6.672663   7.500925
    31  H    7.881199   8.395472   8.325635   8.410533   9.403495
    32  H    9.175362  10.735660  11.032748  10.379695  11.670545
    33  Cl   4.838511   6.415894   6.946969   6.769966   6.906957
    34  H    3.051719   2.116711   2.477503   3.039481   2.409869
    35  H    3.807197   2.667792   2.418759   3.099012   3.638779
    36  O    3.203086   3.047754   3.240160   2.512377   4.067075
    37  H    3.612081   3.885382   4.133190   3.190200   4.847403
    38  H    5.646621   7.096394   7.437715   6.768325   8.027307
    39  H    5.747352   7.620212   8.118952   7.606206   8.350576
    40  H    4.796823   6.918188   7.519794   6.705256   7.645436
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214696   0.000000
    13  N    2.401122   2.639005   0.000000
    14  H    3.195090   3.448022   1.008268   0.000000
    15  H    2.962876   3.210764   1.009350   1.609718   0.000000
    16  Cu   2.820655   2.091880   2.032243   2.548686   2.511684
    17  H    6.525986   5.411573   6.449227   7.044493   6.445790
    18  H    6.565891   5.361401   6.636471   7.044854   6.987360
    19  H    6.190798   4.996236   6.892670   7.461687   7.296048
    20  C    6.509051   5.297336   6.872069   7.412481   7.169232
    21  C    5.925753   4.771907   6.213629   6.872556   6.325646
    22  H    6.236203   5.192577   7.236926   8.044128   7.378063
    23  C    6.499389   5.430101   7.151530   7.926898   7.192115
    24  H    6.449152   5.491598   7.056327   7.890173   6.958107
    25  O    5.333902   4.549295   5.335443   6.147704   5.012453
    26  C    4.420628   3.289652   4.717583   5.431831   4.863584
    27  H    7.559685   6.352149   7.923183   8.460852   8.178906
    28  N    4.098079   2.948505   4.035783   4.552061   4.400218
    29  C    4.328641   3.451905   4.235475   5.018204   4.070371
    30  O    3.766271   3.103374   3.190580   3.954158   2.910520
    31  H    5.511551   4.899100   5.306580   6.111896   4.812651
    32  H    7.566533   6.476440   8.152004   8.891515   8.183521
    33  Cl   4.803748   4.237305   3.207594   2.937243   3.642232
    34  H    3.421291   4.237187   2.587404   2.213305   3.160347
    35  H    2.101151   3.108727   2.107767   2.696785   2.197380
    36  O    1.298689   2.204765   3.579546   4.329729   4.035533
    37  H    1.867737   2.294141   4.260214   5.053521   4.718231
    38  H    3.943211   2.834645   4.797203   5.601850   5.020604
    39  H    4.952966   3.859527   4.488577   4.851977   4.791259
    40  H    4.217557   3.039941   4.501504   4.965082   5.030677
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.629218   0.000000
    18  H    4.604497   2.474246   0.000000
    19  H    4.964457   3.049198   1.762435   0.000000
    20  C    4.881351   2.133213   1.084288   1.087648   0.000000
    21  C    4.357905   1.088005   2.192548   2.172032   1.526821
    22  H    5.611939   3.048177   3.752435   2.559943   2.717311
    23  C    5.472998   2.144155   3.456525   2.777323   2.487644
    24  H    5.578443   2.522598   4.328906   3.775764   3.453533
    25  O    4.186770   2.747218   4.783971   4.815408   4.343328
    26  C    2.943530   2.146251   2.854702   2.785972   2.539899
    27  H    5.932651   2.478236   1.745067   1.751959   1.084682
    28  N    2.023235   2.959191   2.637638   3.036615   2.861404
    29  C    2.902360   2.685252   4.139263   4.274922   3.892962
    30  O    2.232063   3.688917   4.855560   5.147059   4.808840
    31  H    4.480887   3.575424   5.648564   5.758810   5.273421
    32  H    6.408964   2.459468   3.684067   3.117528   2.707183
    33  Cl   2.285517   5.450426   4.971529   5.953124   5.664704
    34  H    4.312724   8.908272   8.728748   8.853705   9.020401
    35  H    3.761455   7.775716   8.149205   8.024906   8.171659
    36  O    4.087624   7.389480   7.451548   6.812746   7.264039
    37  H    4.363203   7.122921   7.137038   6.297955   6.843233
    38  H    3.224826   3.013774   3.455854   2.807755   2.954485
    39  H    2.492881   2.750199   2.299649   3.282107   2.827535
    40  H    2.559021   3.480304   2.439119   2.557669   2.692260
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159778   0.000000
    23  C    1.527768   1.087673   0.000000
    24  H    2.185865   1.759180   1.081124   0.000000
    25  O    2.837480   3.632088   2.989518   2.335770   0.000000
    26  C    1.545294   2.809238   2.534656   2.787590   2.390408
    27  H    2.143023   2.966917   2.656502   3.669667   4.923514
    28  N    2.546774   4.026987   3.839708   4.234203   3.569476
    29  C    2.587108   3.728965   3.258970   2.986595   1.304440
    30  O    3.662509   4.857394   4.455906   4.173542   2.203183
    31  H    3.776166   4.534129   3.905154   3.143669   0.960598
    32  H    2.150111   1.754788   1.085129   1.753247   3.796109
    33  Cl   5.486944   7.199861   6.888312   7.132829   5.721934
    34  H    8.561282   9.374534   9.460851   9.420211   7.836763
    35  H    7.391094   7.900569   7.994321   7.744988   6.130885
    36  O    6.686895   6.601724   7.022917   6.929204   6.049996
    37  H    6.322717   5.980700   6.517032   6.472234   5.910664
    38  H    2.155014   2.457565   2.603858   2.834361   2.813193
    39  H    2.667610   4.520179   4.143718   4.582310   3.868264
    40  H    2.858338   4.028857   4.059048   4.634968   4.374542
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472404   0.000000
    28  N    1.473976   3.914904   0.000000
    29  C    1.519554   4.700425   2.393000   0.000000
    30  O    2.392380   5.695578   2.637534   1.208928   0.000000
    31  H    3.224070   5.849655   4.241695   1.865036   2.283000
    32  H    3.473171   2.419626   4.658924   4.189686   5.389897
    33  Cl   4.474395   6.603253   3.191173   4.524468   3.860659
    34  H    7.053574  10.100966   6.233827   6.746676   5.751482
    35  H    5.851544   9.215468   5.528381   5.267031   4.340078
    36  O    5.259225   8.273204   5.139366   5.207799   4.784722
    37  H    5.005650   7.807460   5.037697   5.138640   4.939084
    38  H    1.088674   3.871088   2.065365   2.082521   2.857770
    39  H    2.060169   3.772378   1.009951   2.800569   3.012300
    40  H    2.047856   3.765394   1.008263   3.257932   3.556337
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.661548   0.000000
    33  Cl   5.969625   7.631870   0.000000
    34  H    7.787802  10.484976   4.890004   0.000000
    35  H    5.979449   9.064216   5.298120   2.448539   0.000000
    36  O    6.215181   8.092242   6.087257   4.021221   2.549494
    37  H    6.185574   7.563587   6.455790   4.907973   3.452627
    38  H    3.613658   3.643536   5.078295   6.938288   5.589104
    39  H    4.506592   4.799984   2.889714   6.713145   6.199855
    40  H    5.112014   4.825911   3.589626   6.416344   5.889207
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961236   0.000000
    38  H    4.570921   4.170888   0.000000
    39  H    6.062875   6.017216   2.907767   0.000000
    40  H    5.149794   4.944477   2.270320   1.612730   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.15D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.725916   -0.642201    0.655183
      2          6           0       -3.989101   -0.170073   -0.102294
      3          6           0       -3.664654    0.575779   -1.392012
      4          1           0       -2.998291    1.417923   -1.231510
      5          1           0       -4.579335    0.965685   -1.825230
      6          1           0       -3.209157   -0.081514   -2.128722
      7          6           0       -4.983825   -1.299011   -0.343644
      8          1           0       -5.209076   -1.833439    0.574123
      9          1           0       -4.618089   -2.013244   -1.072382
     10          1           0       -5.910186   -0.880275   -0.722806
     11          6           0       -1.805066   -1.486129   -0.192043
     12          8           0       -0.717964   -1.093880   -0.565991
     13          7           0       -1.933153    0.500794    1.150015
     14          1           0       -2.473292    1.351483    1.115639
     15          1           0       -1.700707    0.360994    2.122235
     16         29           0       -0.173611    0.785562    0.173832
     17          1           0        4.437984    0.382389    0.156471
     18          1           0        3.825075    1.341608   -2.040376
     19          1           0        3.710189   -0.276031   -2.730467
     20          6           0        4.191522    0.324160   -1.961656
     21          6           0        3.984405   -0.282266   -0.575823
     22          1           0        4.281550   -2.303679   -1.275991
     23          6           0        4.684483   -1.638843   -0.515288
     24          1           0        4.580970   -2.119261    0.447683
     25          8           0        3.067287   -1.176322    1.956143
     26          6           0        2.483406   -0.414086   -0.232951
     27          1           0        5.252953    0.348689   -2.183688
     28          7           0        1.631555    0.679622   -0.733709
     29          6           0        2.168599   -0.550586    1.247356
     30          8           0        1.140078   -0.133613    1.726714
     31          1           0        2.773032   -1.248846    2.867681
     32          1           0        5.743301   -1.510992   -0.715447
     33         17           0       -0.305484    3.066697    0.122641
     34          1           0       -4.458644    0.527637    0.588024
     35          1           0       -3.045207   -1.257436    1.488608
     36          8           0       -2.263043   -2.664760   -0.488152
     37          1           0       -1.635037   -3.143498   -1.036233
     38          1           0        2.104399   -1.330240   -0.682647
     39          1           0        2.069794    1.575259   -0.573141
     40          1           0        1.522913    0.596846   -1.732679
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5185968      0.1970726      0.1720410
 Leave Link  202 at Thu Aug  5 00:37:51 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2169.7925494117 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2726
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.32D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     176
 GePol: Fraction of low-weight points (<1% of avg)   =       6.46%
 GePol: Cavity surface area                          =    366.991 Ang**2
 GePol: Cavity volume                                =    400.309 Ang**3
 Leave Link  301 at Thu Aug  5 00:37:51 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.07D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   596   596   596   599   599 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 00:37:52 2021, MaxMem=  4294967296 cpu:        14.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 00:37:52 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26755.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.003990    0.000076   -0.001021 Ang=  -0.47 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999566    0.028665   -0.000493    0.006791 Ang=   3.38 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.28D-01
 Max alpha theta=  2.504 degrees.
 Max  beta theta=  5.781 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Thu Aug  5 00:37:54 2021, MaxMem=  4294967296 cpu:        38.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22293228.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    496.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.69D-15 for   2148    985.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for    674.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.12D-11 for   2045   1616.
 E= -2905.10589242162    
 DIIS: error= 7.29D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10589242162     IErMin= 1 ErrMin= 7.29D-05
 ErrMax= 7.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-05 BMatP= 2.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   312.050 Goal=   None    Shift=    0.000
 Gap=   324.576 Goal=   None    Shift=    0.000
 RMSDP=1.45D-04 MaxDP=2.51D-02              OVMax= 9.28D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.30D-04    CP:  1.00D+00
 E= -2905.10589927290     Delta-E=       -0.000006851280 Rises=F Damp=F
 DIIS: error= 6.53D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10589927290     IErMin= 2 ErrMin= 6.53D-06
 ErrMax= 6.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-07 BMatP= 2.76D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.440D-03 0.100D+01
 Coeff:      0.440D-03 0.100D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=4.14D-03 DE=-6.85D-06 OVMax= 1.72D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.01D-05    CP:  1.00D+00  1.04D+00
 E= -2905.10589937319     Delta-E=       -0.000000100294 Rises=F Damp=F
 DIIS: error= 5.16D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10589937319     IErMin= 3 ErrMin= 5.16D-06
 ErrMax= 5.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-07 BMatP= 5.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-01 0.439D+00 0.578D+00
 Coeff:     -0.170D-01 0.439D+00 0.578D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.84D-06 MaxDP=1.16D-03 DE=-1.00D-07 OVMax= 6.19D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  1.00D+00  1.05D+00  8.56D-01
 E= -2905.10589944022     Delta-E=       -0.000000067028 Rises=F Damp=F
 DIIS: error= 3.58D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10589944022     IErMin= 4 ErrMin= 3.58D-06
 ErrMax= 3.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-09 BMatP= 3.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.420D-02 0.646D-01 0.148D+00 0.792D+00
 Coeff:     -0.420D-02 0.646D-01 0.148D+00 0.792D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.87D-07 MaxDP=2.24D-04 DE=-6.70D-08 OVMax= 2.68D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.51D-07    CP:  1.00D+00  1.05D+00  8.88D-01  1.02D+00
 E= -2905.10589944480     Delta-E=       -0.000000004582 Rises=F Damp=F
 DIIS: error= 3.36D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10589944480     IErMin= 5 ErrMin= 3.36D-06
 ErrMax= 3.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-09 BMatP= 9.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.899D-03-0.434D-01-0.301D-01 0.315D+00 0.757D+00
 Coeff:      0.899D-03-0.434D-01-0.301D-01 0.315D+00 0.757D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.15D-07 MaxDP=2.28D-05 DE=-4.58D-09 OVMax= 2.59D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.00D+00  1.05D+00  8.99D-01  1.10D+00  1.05D+00
 E= -2905.10589944758     Delta-E=       -0.000000002779 Rises=F Damp=F
 DIIS: error= 3.05D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10589944758     IErMin= 6 ErrMin= 3.05D-06
 ErrMax= 3.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-09 BMatP= 3.58D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.677D-03-0.118D-01-0.248D-01-0.108D+00 0.417D-01 0.110D+01
 Coeff:      0.677D-03-0.118D-01-0.248D-01-0.108D+00 0.417D-01 0.110D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.46D-07 MaxDP=2.66D-05 DE=-2.78D-09 OVMax= 3.17D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.00D+00  1.05D+00  9.05D-01  1.11D+00  1.04D+00
                    CP:  1.46D+00
 E= -2905.10589945022     Delta-E=       -0.000000002639 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10589945022     IErMin= 7 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-03 0.238D-01 0.786D-02-0.318D+00-0.606D+00 0.741D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.195D-03 0.238D-01 0.786D-02-0.318D+00-0.606D+00 0.741D+00
 Coeff:      0.115D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=4.34D-05 DE=-2.64D-09 OVMax= 5.07D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.46D-08    CP:  1.00D+00  1.05D+00  8.98D-01  1.12D+00  1.14D+00
                    CP:  2.18D+00  1.89D+00
 E= -2905.10589945404     Delta-E=       -0.000000003820 Rises=F Damp=F
 DIIS: error= 2.01D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10589945404     IErMin= 8 ErrMin= 2.01D-06
 ErrMax= 2.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-10 BMatP= 1.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-02 0.354D-01 0.362D-01-0.126D+00-0.485D+00-0.682D+00
 Coeff-Com:  0.979D+00 0.124D+01
 Coeff:     -0.100D-02 0.354D-01 0.362D-01-0.126D+00-0.485D+00-0.682D+00
 Coeff:      0.979D+00 0.124D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.40D-07 MaxDP=1.00D-04 DE=-3.82D-09 OVMax= 7.14D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.14D-07    CP:  1.00D+00  1.05D+00  8.83D-01  1.12D+00  1.18D+00
                    CP:  2.82D+00  3.00D+00  2.42D+00
 E= -2905.10589945748     Delta-E=       -0.000000003438 Rises=F Damp=F
 DIIS: error= 1.06D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10589945748     IErMin= 9 ErrMin= 1.06D-06
 ErrMax= 1.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 8.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.323D-03 0.210D-02 0.126D-01 0.110D+00 0.947D-01-0.775D+00
 Coeff-Com:  0.281D-01 0.329D+00 0.120D+01
 Coeff:     -0.323D-03 0.210D-02 0.126D-01 0.110D+00 0.947D-01-0.775D+00
 Coeff:      0.281D-01 0.329D+00 0.120D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.49D-07 MaxDP=6.49D-05 DE=-3.44D-09 OVMax= 5.12D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.32D-07    CP:  1.00D+00  1.05D+00  8.76D-01  1.11D+00  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.17D+00
 E= -2905.10589945850     Delta-E=       -0.000000001024 Rises=F Damp=F
 DIIS: error= 3.77D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10589945850     IErMin=10 ErrMin= 3.77D-07
 ErrMax= 3.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-10 BMatP= 2.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-03-0.147D-01-0.863D-02 0.116D+00 0.265D+00-0.170D+00
 Coeff-Com: -0.312D+00-0.441D+00 0.712D+00 0.854D+00
 Coeff:      0.278D-03-0.147D-01-0.863D-02 0.116D+00 0.265D+00-0.170D+00
 Coeff:     -0.312D+00-0.441D+00 0.712D+00 0.854D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=2.09D-05 DE=-1.02D-09 OVMax= 2.22D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.07D-08    CP:  1.00D+00  1.05D+00  8.76D-01  1.10D+00  1.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.45D+00
 E= -2905.10589945894     Delta-E=       -0.000000000433 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10589945894     IErMin=11 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-11 BMatP= 1.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-03-0.436D-02-0.398D-02 0.103D-01 0.455D-01 0.882D-01
 Coeff-Com: -0.503D-01-0.210D+00-0.297D-01 0.221D+00 0.933D+00
 Coeff:      0.139D-03-0.436D-02-0.398D-02 0.103D-01 0.455D-01 0.882D-01
 Coeff:     -0.503D-01-0.210D+00-0.297D-01 0.221D+00 0.933D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.00D-08 MaxDP=9.41D-06 DE=-4.33D-10 OVMax= 6.45D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00  1.05D+00  8.77D-01  1.10D+00  1.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.19D+00
 E= -2905.10589945889     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 1.72D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.10589945894     IErMin=11 ErrMin= 1.60D-07
 ErrMax= 1.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-12 BMatP= 1.96D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-04 0.269D-02 0.104D-02-0.312D-01-0.633D-01 0.861D-01
 Coeff-Com:  0.886D-01 0.365D-01-0.231D+00-0.182D+00 0.426D+00 0.867D+00
 Coeff:     -0.239D-04 0.269D-02 0.104D-02-0.312D-01-0.633D-01 0.861D-01
 Coeff:      0.886D-01 0.365D-01-0.231D+00-0.182D+00 0.426D+00 0.867D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.45D-08 MaxDP=5.57D-06 DE= 4.64D-11 OVMax= 2.70D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  1.05D+00  8.77D-01  1.10D+00  1.03D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.60D+00
                    CP:  1.25D+00  1.69D+00
 E= -2905.10589945883     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2905.10589945894     IErMin=13 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-12 BMatP= 9.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-04 0.928D-03 0.771D-03-0.147D-02-0.724D-02-0.197D-01
 Coeff-Com:  0.521D-02 0.459D-01 0.114D-01-0.488D-01-0.201D+00-0.141D-01
 Coeff-Com:  0.123D+01
 Coeff:     -0.300D-04 0.928D-03 0.771D-03-0.147D-02-0.724D-02-0.197D-01
 Coeff:      0.521D-02 0.459D-01 0.114D-01-0.488D-01-0.201D+00-0.141D-01
 Coeff:      0.123D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.44D-09 MaxDP=1.58D-06 DE= 6.09D-11 OVMax= 1.76D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.48D-09    CP:  1.00D+00  1.05D+00  8.77D-01  1.10D+00  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.26D+00  1.88D+00  1.26D+00
 E= -2905.10589945889     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 1.36D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2905.10589945894     IErMin=14 ErrMin= 1.36D-07
 ErrMax= 1.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-04-0.240D-02-0.980D-03 0.276D-01 0.572D-01-0.685D-01
 Coeff-Com: -0.924D-01-0.286D-01 0.202D+00 0.177D+00-0.371D+00-0.790D+00
 Coeff-Com: -0.980D-01 0.199D+01
 Coeff:      0.216D-04-0.240D-02-0.980D-03 0.276D-01 0.572D-01-0.685D-01
 Coeff:     -0.924D-01-0.286D-01 0.202D+00 0.177D+00-0.371D+00-0.790D+00
 Coeff:     -0.980D-01 0.199D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=1.34D-06 DE=-6.09D-11 OVMax= 3.16D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.25D-09    CP:  1.00D+00  1.05D+00  8.77D-01  1.10D+00  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.62D+00
                    CP:  1.30D+00  1.95D+00  1.47D+00  2.45D+00
 E= -2905.10589945887     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 8.53D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=11 EnMin= -2905.10589945894     IErMin=15 ErrMin= 8.53D-08
 ErrMax= 8.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 2.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.389D-04-0.199D-02-0.121D-02 0.136D-01 0.326D-01-0.734D-02
 Coeff-Com: -0.494D-01-0.567D-01 0.753D-01 0.131D+00 0.305D-02-0.347D+00
 Coeff-Com: -0.120D+01 0.937D+00 0.147D+01
 Coeff:      0.389D-04-0.199D-02-0.121D-02 0.136D-01 0.326D-01-0.734D-02
 Coeff:     -0.494D-01-0.567D-01 0.753D-01 0.131D+00 0.305D-02-0.347D+00
 Coeff:     -0.120D+01 0.937D+00 0.147D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.90D-08 MaxDP=4.55D-06 DE= 1.82D-11 OVMax= 3.75D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.09D-09    CP:  1.00D+00  1.05D+00  8.77D-01  1.10D+00  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.32D+00  1.99D+00  1.77D+00  3.00D+00  1.90D+00
 E= -2905.10589945896     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 2.56D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10589945896     IErMin=16 ErrMin= 2.56D-08
 ErrMax= 2.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-13 BMatP= 1.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-06 0.400D-03 0.105D-03-0.590D-02-0.115D-01 0.202D-01
 Coeff-Com:  0.180D-01-0.131D-03-0.493D-01-0.280D-01 0.107D+00 0.182D+00
 Coeff-Com: -0.175D+00-0.453D+00 0.262D+00 0.113D+01
 Coeff:     -0.260D-06 0.400D-03 0.105D-03-0.590D-02-0.115D-01 0.202D-01
 Coeff:      0.180D-01-0.131D-03-0.493D-01-0.280D-01 0.107D+00 0.182D+00
 Coeff:     -0.175D+00-0.453D+00 0.262D+00 0.113D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.32D-09 MaxDP=6.67D-07 DE=-9.28D-11 OVMax= 1.35D-06

 Error on total polarization charges =  0.01678
 SCF Done:  E(UBHandHLYP) =  -2905.10589946     A.U. after   16 cycles
            NFock= 16  Conv=0.63D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900715932793D+03 PE=-1.121363975938D+04 EE= 3.238025377717D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Aug  5 00:45:40 2021, MaxMem=  4294967296 cpu:      7403.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.15937240D+03


 **** Warning!!: The largest beta MO coefficient is  0.15588486D+03

 Leave Link  801 at Thu Aug  5 00:45:40 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 00:45:41 2021, MaxMem=  4294967296 cpu:        20.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 00:45:41 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 01:00:37 2021, MaxMem=  4294967296 cpu:     14279.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.53D+02 2.80D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.25D+01 4.39D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.61D-01 1.97D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.43D-03 7.25D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.43D-05 7.17D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.90D-07 4.58D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.74D-09 5.16D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.89D-11 4.49D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.94D-13 3.78D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.13D-14 6.05D-09.
      1 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.27D-16 1.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   873 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.59 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 02:25:27 2021, MaxMem=  4294967296 cpu:     81398.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Thu Aug  5 02:25:45 2021, MaxMem=  4294967296 cpu:       291.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 02:25:46 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 02:35:44 2021, MaxMem=  4294967296 cpu:      9569.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.65726651D-01-3.66564755D+00 3.84180532D-01
 Polarizability= 2.34078677D+02-3.67229311D+00 2.19001229D+02
                -7.19584679D+00-1.85365653D+00 1.96690196D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000118937    0.000049139   -0.000010245
      2        6           0.000013521   -0.000014427   -0.000001748
      3        6          -0.000115900   -0.000001257    0.000014046
      4        1           0.000009031    0.000029851   -0.000096557
      5        1          -0.000007923    0.000004739    0.000005234
      6        1          -0.000036757    0.000060361   -0.000018230
      7        6          -0.000001410    0.000011672   -0.000018722
      8        1           0.000014482    0.000022343   -0.000013313
      9        1          -0.000018083    0.000030152    0.000009070
     10        1          -0.000007804    0.000012754   -0.000005216
     11        6           0.000175027    0.000063726    0.000049551
     12        8          -0.000163595    0.000013642   -0.000067427
     13        7          -0.000036809   -0.000042218   -0.000087836
     14        1          -0.000036136   -0.000015760    0.000029399
     15        1          -0.000046577   -0.000017814    0.000004809
     16       29           0.000270402   -0.000162339    0.000048980
     17        1           0.000030914   -0.000051832    0.000010230
     18        1           0.000015487    0.000001335   -0.000027051
     19        1          -0.000022631    0.000009584    0.000002394
     20        6           0.000006047   -0.000002415   -0.000022434
     21        6          -0.000028253    0.000047098    0.000032331
     22        1          -0.000008338   -0.000004082    0.000021281
     23        6          -0.000013055   -0.000012549   -0.000009504
     24        1          -0.000011742   -0.000014206    0.000007965
     25        8           0.000039648    0.000019401   -0.000068590
     26        6           0.000003566   -0.000064050   -0.000042407
     27        1          -0.000006671   -0.000000098    0.000002028
     28        7           0.000098980    0.000012003   -0.000090317
     29        6           0.000072144    0.000177099   -0.000034476
     30        8          -0.000071365   -0.000068458    0.000089572
     31        1           0.000021983   -0.000004377    0.000054704
     32        1           0.000012706   -0.000007949    0.000000423
     33       17          -0.000103400   -0.000010625   -0.000010502
     34        1           0.000008532   -0.000001265    0.000018976
     35        1          -0.000044891    0.000014095    0.000026377
     36        8           0.000009577   -0.000088664    0.000030434
     37        1          -0.000014325    0.000051786   -0.000014695
     38        1          -0.000026577   -0.000030159   -0.000031554
     39        1          -0.000118948   -0.000053953    0.000190508
     40        1           0.000020204    0.000037713    0.000022512
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000270402 RMS     0.000059266
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Aug  5 02:35:44 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000282424 RMS     0.000062081
 Search for a local minimum.
 Step number   8 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .62081D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0 -1  1  0  0
     Eigenvalues ---    0.00061   0.00119   0.00150   0.00193   0.00197
     Eigenvalues ---    0.00253   0.00294   0.00316   0.00368   0.00444
     Eigenvalues ---    0.00586   0.00994   0.01077   0.01929   0.01986
     Eigenvalues ---    0.02023   0.02713   0.03069   0.03240   0.03333
     Eigenvalues ---    0.03575   0.03745   0.03834   0.03880   0.03972
     Eigenvalues ---    0.04294   0.04372   0.04510   0.04520   0.04683
     Eigenvalues ---    0.04705   0.04762   0.04769   0.04840   0.04845
     Eigenvalues ---    0.04885   0.04890   0.05011   0.05037   0.05069
     Eigenvalues ---    0.05127   0.05198   0.05808   0.05843   0.05980
     Eigenvalues ---    0.06400   0.07330   0.08029   0.08312   0.09403
     Eigenvalues ---    0.10048   0.12683   0.12708   0.12960   0.13127
     Eigenvalues ---    0.13250   0.13773   0.14142   0.14335   0.14447
     Eigenvalues ---    0.14974   0.15269   0.15725   0.15931   0.16081
     Eigenvalues ---    0.16129   0.17006   0.18132   0.19091   0.19478
     Eigenvalues ---    0.19825   0.20567   0.21057   0.21103   0.24761
     Eigenvalues ---    0.25576   0.26427   0.27763   0.28786   0.30492
     Eigenvalues ---    0.31140   0.31560   0.31990   0.32008   0.34004
     Eigenvalues ---    0.34173   0.34835   0.34893   0.34909   0.34986
     Eigenvalues ---    0.35038   0.35248   0.35418   0.35523   0.35547
     Eigenvalues ---    0.35723   0.35988   0.36182   0.36202   0.36283
     Eigenvalues ---    0.36528   0.36580   0.40879   0.46789   0.47095
     Eigenvalues ---    0.47555   0.47584   0.48978   0.49990   0.54896
     Eigenvalues ---    0.54992   0.81433   0.82588   0.88522
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7
 RFO step:  Lambda=-4.51172788D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.03D-04 SmlDif=  1.00D-05
 RMS Error=  0.5506882508D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.06472   -0.06472
 Iteration  1 RMS(Cart)=  0.04369418 RMS(Int)=  0.00050064
 Iteration  2 RMS(Cart)=  0.00090435 RMS(Int)=  0.00002821
 Iteration  3 RMS(Cart)=  0.00000035 RMS(Int)=  0.00002821
 ITry= 1 IFail=0 DXMaxC= 2.50D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92286  -0.00012  -0.00003  -0.00007  -0.00010   2.92276
    R2        2.85215  -0.00010  -0.00006   0.00004   0.00002   2.85218
    R3        2.79000   0.00011   0.00004   0.00009   0.00014   2.79014
    R4        2.04847   0.00002   0.00002  -0.00022  -0.00019   2.04827
    R5        2.88140   0.00006  -0.00005   0.00008   0.00003   2.88143
    R6        2.87973   0.00004   0.00002   0.00012   0.00013   2.87986
    R7        2.05608   0.00002  -0.00001  -0.00003  -0.00004   2.05604
    R8        2.05191  -0.00003  -0.00004   0.00013   0.00008   2.05199
    R9        2.04959  -0.00001   0.00000  -0.00005  -0.00005   2.04953
   R10        2.05473   0.00006  -0.00002   0.00002   0.00000   2.05473
   R11        2.05159   0.00001   0.00001  -0.00001   0.00000   2.05159
   R12        2.04837   0.00002  -0.00001   0.00004   0.00003   2.04840
   R13        2.05037  -0.00001   0.00000  -0.00004  -0.00003   2.05034
   R14        2.29544   0.00012   0.00005   0.00001   0.00009   2.29554
   R15        2.45417  -0.00004  -0.00009   0.00002  -0.00008   2.45409
   R16        3.95308   0.00007  -0.00247   0.00668   0.00420   3.95728
   R17        1.90535  -0.00001   0.00001  -0.00008  -0.00007   1.90528
   R18        1.90740   0.00002   0.00000   0.00013   0.00012   1.90752
   R19        3.84038  -0.00011   0.00027  -0.00189  -0.00166   3.83873
   R20        3.82336  -0.00002   0.00041  -0.00238  -0.00197   3.82139
   R21        4.31900   0.00001   0.00016  -0.00251  -0.00235   4.31665
   R22        2.05603   0.00002   0.00000   0.00044   0.00044   2.05647
   R23        2.04901   0.00001   0.00000  -0.00002  -0.00002   2.04899
   R24        2.05536   0.00000   0.00000   0.00006   0.00007   2.05543
   R25        2.88527   0.00006   0.00001   0.00067   0.00068   2.88595
   R26        2.04975   0.00001   0.00000  -0.00003  -0.00003   2.04973
   R27        2.88706  -0.00002   0.00000  -0.00007  -0.00007   2.88699
   R28        2.92018   0.00002   0.00007   0.00143   0.00151   2.92169
   R29        2.05540  -0.00001   0.00000   0.00001   0.00001   2.05541
   R30        2.04303   0.00000  -0.00001  -0.00047  -0.00048   2.04255
   R31        2.05060  -0.00001   0.00000  -0.00002  -0.00002   2.05058
   R32        2.46503  -0.00004   0.00014   0.00053   0.00067   2.46571
   R33        1.81527   0.00005  -0.00001   0.00009   0.00008   1.81535
   R34        2.78541  -0.00003  -0.00001  -0.00045  -0.00046   2.78495
   R35        2.87154   0.00003   0.00005  -0.00012  -0.00007   2.87147
   R36        2.05730  -0.00002  -0.00001  -0.00027  -0.00028   2.05702
   R37        1.90853   0.00011  -0.00002   0.00047   0.00045   1.90898
   R38        1.90534  -0.00001   0.00000  -0.00007  -0.00008   1.90527
   R39        2.28454  -0.00001  -0.00011  -0.00018  -0.00028   2.28426
   R40        1.81647   0.00004   0.00001   0.00003   0.00004   1.81652
    A1        1.97583  -0.00023   0.00034  -0.00233  -0.00199   1.97385
    A2        1.94588   0.00018   0.00042   0.00031   0.00074   1.94662
    A3        1.88517   0.00007  -0.00016   0.00085   0.00068   1.88585
    A4        1.86859   0.00003  -0.00001  -0.00016  -0.00019   1.86840
    A5        1.86914   0.00004  -0.00032   0.00137   0.00106   1.87020
    A6        1.91757  -0.00011  -0.00032   0.00003  -0.00028   1.91729
    A7        1.97118  -0.00011   0.00010  -0.00036  -0.00025   1.97093
    A8        1.96549   0.00002  -0.00002  -0.00095  -0.00097   1.96452
    A9        1.81056   0.00004   0.00000   0.00084   0.00084   1.81140
   A10        1.94692   0.00001  -0.00002   0.00013   0.00011   1.94703
   A11        1.89105   0.00007  -0.00004   0.00008   0.00005   1.89110
   A12        1.86905  -0.00002  -0.00003   0.00039   0.00035   1.86940
   A13        1.96593   0.00014  -0.00003   0.00010   0.00007   1.96600
   A14        1.91161  -0.00002   0.00000  -0.00002  -0.00002   1.91159
   A15        1.94608  -0.00007   0.00008  -0.00005   0.00003   1.94611
   A16        1.87316  -0.00004  -0.00007  -0.00028  -0.00035   1.87281
   A17        1.88800  -0.00004  -0.00001   0.00013   0.00012   1.88812
   A18        1.87546   0.00003   0.00003   0.00012   0.00014   1.87561
   A19        1.94575   0.00003  -0.00002  -0.00013  -0.00015   1.94560
   A20        1.95452   0.00000   0.00001   0.00007   0.00009   1.95460
   A21        1.90366   0.00001  -0.00001   0.00029   0.00028   1.90394
   A22        1.89018  -0.00002   0.00004  -0.00029  -0.00025   1.88993
   A23        1.88415  -0.00001  -0.00003   0.00002   0.00000   1.88414
   A24        1.88329   0.00000   0.00000   0.00004   0.00004   1.88333
   A25        2.13919  -0.00003  -0.00003  -0.00021  -0.00027   2.13892
   A26        2.00457  -0.00003   0.00013  -0.00024  -0.00010   2.00447
   A27        2.13942   0.00007  -0.00010   0.00046   0.00037   2.13979
   A28        1.99779  -0.00002   0.00074  -0.00141  -0.00078   1.99701
   A29        1.93275   0.00012   0.00018   0.00021   0.00042   1.93317
   A30        1.91693  -0.00006  -0.00008  -0.00019  -0.00025   1.91668
   A31        1.99587   0.00000   0.00038   0.00114   0.00142   1.99729
   A32        1.84738  -0.00001  -0.00018  -0.00025  -0.00045   1.84693
   A33        1.90628  -0.00009   0.00006  -0.00003   0.00006   1.90634
   A34        1.85740   0.00005  -0.00041  -0.00104  -0.00142   1.85598
   A35        1.38847   0.00002   0.00027  -0.00049  -0.00021   1.38826
   A36        1.59729  -0.00005  -0.00068   0.00335   0.00260   1.59989
   A37        2.63373   0.00010   0.00780   0.01131   0.01910   2.65283
   A38        1.67163   0.00005  -0.00038   0.00055   0.00040   1.67203
   A39        1.66463  -0.00009  -0.00029  -0.00297  -0.00339   1.66124
   A40        1.89328  -0.00002   0.00001  -0.00002  -0.00001   1.89327
   A41        1.97442   0.00004   0.00001   0.00085   0.00086   1.97528
   A42        1.86987  -0.00001  -0.00001  -0.00015  -0.00016   1.86971
   A43        1.94161  -0.00001   0.00002  -0.00025  -0.00023   1.94139
   A44        1.87638  -0.00001  -0.00001  -0.00014  -0.00015   1.87622
   A45        1.90448   0.00000  -0.00002  -0.00034  -0.00035   1.90412
   A46        1.88780   0.00003  -0.00004  -0.00039  -0.00043   1.88737
   A47        1.90153   0.00000  -0.00001   0.00052   0.00051   1.90204
   A48        1.88358  -0.00003  -0.00004  -0.00065  -0.00069   1.88289
   A49        1.90337  -0.00005  -0.00003  -0.00135  -0.00138   1.90199
   A50        1.94662  -0.00002   0.00007  -0.00153  -0.00146   1.94516
   A51        1.93967   0.00007   0.00005   0.00337   0.00341   1.94308
   A52        1.92334   0.00001  -0.00001   0.00031   0.00030   1.92364
   A53        1.96708   0.00000   0.00000   0.00068   0.00068   1.96776
   A54        1.91261  -0.00001   0.00000  -0.00119  -0.00119   1.91142
   A55        1.89216   0.00000   0.00000   0.00015   0.00015   1.89232
   A56        1.88019   0.00000   0.00000  -0.00029  -0.00029   1.87991
   A57        1.88607   0.00000   0.00001   0.00030   0.00031   1.88638
   A58        1.91855   0.00000  -0.00008  -0.00052  -0.00061   1.91795
   A59        2.00720  -0.00015  -0.00012  -0.00321  -0.00334   2.00387
   A60        2.00981   0.00001  -0.00011  -0.00070  -0.00081   2.00900
   A61        1.89472   0.00005   0.00000   0.00040   0.00040   1.89512
   A62        1.85239   0.00016   0.00021  -0.00023  -0.00002   1.85237
   A63        1.85761  -0.00001   0.00003   0.00173   0.00176   1.85936
   A64        1.82831  -0.00006   0.00001   0.00275   0.00276   1.83107
   A65        1.98460   0.00028   0.00034   0.00202   0.00234   1.98694
   A66        1.84357  -0.00008  -0.00031  -0.00473  -0.00502   1.83855
   A67        1.93113  -0.00007   0.00009   0.00277   0.00288   1.93401
   A68        1.93183  -0.00009  -0.00007  -0.00184  -0.00193   1.92989
   A69        1.91554  -0.00015  -0.00016   0.00068   0.00048   1.91603
   A70        1.85155   0.00011   0.00008   0.00083   0.00095   1.85250
   A71        2.01495  -0.00006  -0.00018  -0.00115  -0.00133   2.01362
   A72        2.13665  -0.00007  -0.00001  -0.00067  -0.00068   2.13597
   A73        2.13122   0.00013   0.00019   0.00182   0.00202   2.13324
   A74        1.93009   0.00006   0.00007   0.00016   0.00024   1.93033
   A75        2.98576  -0.00003  -0.00042   0.00286   0.00238   2.98814
   A76        3.26322  -0.00014  -0.00149   0.00099  -0.00047   3.26275
    D1       -0.96104   0.00006   0.00046   0.00333   0.00380  -0.95724
    D2        1.26378   0.00000   0.00051   0.00240   0.00292   1.26670
    D3       -3.00464   0.00001   0.00046   0.00290   0.00336  -3.00127
    D4        1.14716   0.00007   0.00099   0.00169   0.00267   1.14983
    D5       -2.91121   0.00001   0.00104   0.00076   0.00179  -2.90942
    D6       -0.89644   0.00002   0.00099   0.00125   0.00223  -0.89420
    D7       -3.02760   0.00010   0.00076   0.00247   0.00322  -3.02438
    D8       -0.80278   0.00004   0.00080   0.00154   0.00234  -0.80044
    D9        1.21199   0.00005   0.00075   0.00203   0.00278   1.21478
   D10        1.92610   0.00005   0.00292  -0.01184  -0.00892   1.91718
   D11       -1.21787   0.00006   0.00253  -0.01060  -0.00807  -1.22594
   D12       -0.22532  -0.00005   0.00218  -0.01061  -0.00843  -0.23375
   D13        2.91389  -0.00005   0.00179  -0.00937  -0.00758   2.90631
   D14       -2.28125   0.00003   0.00272  -0.01126  -0.00854  -2.28980
   D15        0.85796   0.00004   0.00233  -0.01002  -0.00769   0.85027
   D16        0.25761   0.00014  -0.00479   0.00749   0.00270   0.26030
   D17        2.29176   0.00016  -0.00496   0.00720   0.00225   2.29401
   D18       -1.90495   0.00018  -0.00529   0.00650   0.00119  -1.90375
   D19        2.42743   0.00000  -0.00410   0.00466   0.00055   2.42798
   D20       -1.82161   0.00001  -0.00428   0.00437   0.00010  -1.82150
   D21        0.26488   0.00003  -0.00461   0.00367  -0.00095   0.26392
   D22       -1.83176   0.00001  -0.00465   0.00621   0.00155  -1.83021
   D23        0.20239   0.00002  -0.00482   0.00592   0.00111   0.20350
   D24        2.28887   0.00004  -0.00515   0.00522   0.00005   2.28892
   D25       -0.96083  -0.00002  -0.00010  -0.00267  -0.00278  -0.96361
   D26       -3.04400  -0.00004   0.00000  -0.00237  -0.00237  -3.04637
   D27        1.16567  -0.00002  -0.00008  -0.00247  -0.00255   1.16312
   D28        3.08780   0.00004  -0.00015  -0.00119  -0.00134   3.08647
   D29        1.00463   0.00001  -0.00004  -0.00088  -0.00093   1.00371
   D30       -1.06888   0.00004  -0.00013  -0.00099  -0.00111  -1.06999
   D31        1.03467   0.00001  -0.00007  -0.00179  -0.00186   1.03281
   D32       -1.04849  -0.00001   0.00003  -0.00149  -0.00146  -1.04995
   D33       -3.12201   0.00001  -0.00005  -0.00159  -0.00164  -3.12365
   D34        0.89749   0.00006   0.00022   0.00419   0.00441   0.90190
   D35       -1.22342   0.00007   0.00017   0.00461   0.00478  -1.21864
   D36        2.97644   0.00006   0.00017   0.00432   0.00449   2.98094
   D37        3.13508  -0.00007   0.00033   0.00303   0.00336   3.13844
   D38        1.01417  -0.00005   0.00028   0.00345   0.00373   1.01790
   D39       -1.06914  -0.00006   0.00028   0.00316   0.00344  -1.06571
   D40       -1.08176   0.00001   0.00026   0.00344   0.00370  -1.07806
   D41        3.08051   0.00002   0.00020   0.00386   0.00407   3.08458
   D42        0.99720   0.00002   0.00021   0.00357   0.00378   1.00097
   D43        0.07309   0.00006   0.00124   0.01228   0.01354   0.08663
   D44       -3.06594   0.00006   0.00166   0.01095   0.01262  -3.05331
   D45        3.12896   0.00001   0.00043   0.00065   0.00107   3.13003
   D46       -0.01502   0.00001   0.00004   0.00188   0.00193  -0.01309
   D47        0.07054  -0.00003  -0.00301  -0.00732  -0.01036   0.06018
   D48        3.09051   0.00011  -0.00152  -0.00831  -0.00989   3.08062
   D49       -1.37915  -0.00013  -0.00004  -0.00300  -0.00287  -1.38202
   D50       -0.19433   0.00001   0.00415   0.00126   0.00545  -0.18889
   D51        2.44066   0.00010   0.01217   0.01279   0.02497   2.46562
   D52       -2.37099  -0.00007   0.00360   0.00016   0.00379  -2.36720
   D53        0.26400   0.00002   0.01161   0.01170   0.02331   0.28731
   D54        1.92525  -0.00004   0.00399   0.00100   0.00500   1.93025
   D55       -1.72295   0.00005   0.01201   0.01253   0.02453  -1.69842
   D56       -1.27025   0.00011   0.00405   0.05021   0.05426  -1.21599
   D57        2.89211   0.00006   0.00366   0.05809   0.06170   2.95381
   D58        0.84061   0.00006   0.00406   0.05700   0.06110   0.90171
   D59        2.80993   0.00008   0.00431   0.04834   0.05266   2.86259
   D60        0.68910   0.00003   0.00392   0.05623   0.06010   0.74920
   D61       -1.36239   0.00003   0.00432   0.05514   0.05949  -1.30290
   D62        0.79290   0.00009   0.00422   0.05020   0.05441   0.84732
   D63       -1.32793   0.00004   0.00382   0.05809   0.06186  -1.26607
   D64        2.90377   0.00004   0.00422   0.05700   0.06125   2.96502
   D65       -1.11027   0.00008  -0.00017   0.05133   0.05114  -1.05912
   D66        3.05121   0.00009  -0.00008   0.05566   0.05560   3.10681
   D67        1.05481   0.00004  -0.00005   0.05592   0.05583   1.11064
   D68        2.52531   0.00002  -0.00796   0.03953   0.03159   2.55690
   D69        0.40360   0.00002  -0.00787   0.04386   0.03604   0.43964
   D70       -1.59280  -0.00003  -0.00784   0.04412   0.03627  -1.55652
   D71       -0.95335   0.00000  -0.00001  -0.00128  -0.00128  -0.95463
   D72       -3.01899   0.00000   0.00005  -0.00092  -0.00088  -3.01987
   D73        1.11537  -0.00004  -0.00004  -0.00322  -0.00326   1.11211
   D74       -3.08959  -0.00001  -0.00004  -0.00169  -0.00173  -3.09132
   D75        1.12795   0.00000   0.00001  -0.00133  -0.00132   1.12663
   D76       -1.02088  -0.00004  -0.00007  -0.00363  -0.00370  -1.02458
   D77        1.12624   0.00001  -0.00003  -0.00115  -0.00118   1.12506
   D78       -0.93941   0.00002   0.00002  -0.00080  -0.00077  -0.94018
   D79       -3.08823  -0.00002  -0.00006  -0.00309  -0.00315  -3.09139
   D80       -3.08987  -0.00001   0.00006  -0.00942  -0.00936  -3.09923
   D81        1.07709  -0.00001   0.00006  -0.01030  -0.01023   1.06686
   D82       -1.02382  -0.00001   0.00006  -0.01031  -0.01025  -1.03408
   D83       -1.03286   0.00001  -0.00001  -0.01036  -0.01037  -1.04323
   D84        3.13410   0.00000  -0.00001  -0.01124  -0.01125   3.12286
   D85        1.03319   0.00000  -0.00001  -0.01125  -0.01127   1.02192
   D86        1.12011  -0.00001   0.00009  -0.01098  -0.01089   1.10922
   D87       -0.99611  -0.00002   0.00009  -0.01186  -0.01177  -1.00788
   D88       -3.09702  -0.00001   0.00009  -0.01187  -0.01179  -3.10881
   D89        1.43848   0.00002   0.00030  -0.01245  -0.01215   1.42633
   D90       -0.72399  -0.00008   0.00020  -0.00870  -0.00850  -0.73249
   D91       -2.76655  -0.00005   0.00025  -0.01203  -0.01177  -2.77832
   D92       -0.63275   0.00001   0.00033  -0.01067  -0.01034  -0.64309
   D93       -2.79522  -0.00009   0.00023  -0.00691  -0.00669  -2.80190
   D94        1.44541  -0.00006   0.00029  -0.01024  -0.00996   1.43545
   D95       -2.76075   0.00004   0.00029  -0.01024  -0.00995  -2.77070
   D96        1.35996  -0.00006   0.00019  -0.00648  -0.00630   1.35367
   D97       -0.68260  -0.00003   0.00024  -0.00981  -0.00957  -0.69217
   D98       -3.10113  -0.00001   0.00003  -0.00200  -0.00197  -3.10310
   D99        0.01187   0.00001   0.00001  -0.00179  -0.00179   0.01008
   D100      -2.83762  -0.00002   0.00024   0.00430   0.00454  -2.83307
   D101      -0.76579   0.00000   0.00003  -0.00171  -0.00169  -0.76747
   D102       1.27208  -0.00002  -0.00001  -0.00137  -0.00138   1.27070
   D103      -0.59406   0.00001   0.00018   0.00081   0.00099  -0.59307
   D104       1.47777   0.00003  -0.00003  -0.00520  -0.00524   1.47253
   D105      -2.76755   0.00001  -0.00006  -0.00487  -0.00493  -2.77248
   D106       1.34686   0.00001   0.00030   0.00454   0.00484   1.35171
   D107      -2.86449   0.00003   0.00008  -0.00147  -0.00139  -2.86588
   D108      -0.82662   0.00002   0.00005  -0.00113  -0.00108  -0.82770
   D109      -0.56493  -0.00007  -0.00048  -0.04458  -0.04506  -0.61000
   D110       2.60515  -0.00009  -0.00045  -0.04474  -0.04520   2.55995
   D111      -2.80696  -0.00001  -0.00042  -0.03960  -0.04002  -2.84697
   D112       0.36313  -0.00003  -0.00039  -0.03976  -0.04015   0.32298
   D113       1.51486  -0.00004  -0.00054  -0.04260  -0.04314   1.47172
   D114      -1.59825  -0.00006  -0.00051  -0.04276  -0.04327  -1.64151
         Item               Value     Threshold  Converged?
 Maximum Force            0.000282     0.000450     YES
 RMS     Force            0.000062     0.000300     YES
 Maximum Displacement     0.250390     0.001800     NO 
 RMS     Displacement     0.043820     0.001200     NO 
 Predicted change in Energy=-3.469924D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 02:35:44 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.729170    0.525323    0.715905
      2          6           0        3.992340    0.160773   -0.098742
      3          6           0        3.667610   -0.400418   -1.478813
      4          1           0        3.002627   -1.257759   -1.435607
      5          1           0        4.582340   -0.725689   -1.962292
      6          1           0        3.210569    0.351596   -2.117441
      7          6           0        4.986627    1.312654   -0.182450
      8          1           0        5.214468    1.713251    0.800535
      9          1           0        4.618878    2.122027   -0.802660
     10          1           0        5.911915    0.951637   -0.619167
     11          6           0        1.808715    1.474406   -0.012114
     12          8           0        0.726060    1.132489   -0.444041
     13          7           0        1.936422   -0.674009    1.052260
     14          1           0        2.476970   -1.512392    0.905792
     15          1           0        1.702581   -0.665364    2.034178
     16         29           0        0.177776   -0.827924    0.047309
     17          1           0       -4.418385   -0.345409    0.079607
     18          1           0       -3.823707   -1.111504   -2.197980
     19          1           0       -3.695069    0.560294   -2.740902
     20          6           0       -4.179017   -0.101597   -2.026233
     21          6           0       -3.959716    0.377034   -0.592670
     22          1           0       -4.230465    2.458002   -1.104252
     23          6           0       -4.645062    1.730190   -0.410391
     24          1           0       -4.543128    2.118432    0.593181
     25          8           0       -2.995286    1.092454    1.992000
     26          6           0       -2.454799    0.457823   -0.247564
     27          1           0       -5.241629   -0.095519   -2.243774
     28          7           0       -1.626602   -0.608200   -0.838810
     29          6           0       -2.133491    0.467454    1.237562
     30          8           0       -1.132593   -0.042635    1.683835
     31          1           0       -2.699298    1.079828    2.905816
     32          1           0       -5.703679    1.632596   -0.627845
     33         17           0        0.284343   -3.088989   -0.259516
     34          1           0        4.461907   -0.625317    0.488912
     35          1           0        3.047612    1.022857    1.624692
     36          8           0        2.262430    2.684531   -0.139507
     37          1           0        1.634788    3.232310   -0.619112
     38          1           0       -2.062430    1.400341   -0.625184
     39          1           0       -2.081779   -1.505060   -0.744249
     40          1           0       -1.522454   -0.449766   -1.829045
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546656   0.000000
     3  C    2.560166   1.524789   0.000000
     4  H    2.807697   2.186086   1.085865   0.000000
     5  H    3.488840   2.146330   1.084566   1.748138   0.000000
     6  H    2.879197   2.173183   1.087317   1.760159   1.751105
     7  C    2.554025   1.523957   2.520909   3.480472   2.736079
     8  H    2.755910   2.170825   3.472145   4.326600   3.739148
     9  H    2.902843   2.175906   2.779356   3.799453   3.074991
    10  H    3.477646   2.140345   2.757526   3.743255   2.526891
    11  C    1.509307   2.549775   3.020208   3.304010   4.041857
    12  O    2.393027   3.425208   3.474662   3.446629   4.541895
    13  N    1.476477   2.499693   3.078667   2.768942   4.011368
    14  H    2.062025   2.470814   2.887984   2.413152   3.643815
    15  H    2.051699   3.236487   4.033936   3.752394   4.926299
    16  Cu   2.964441   3.943317   3.832851   3.219251   4.842430
    17  H    7.228458   8.427831   8.234987   7.628872   9.237262
    18  H    7.355958   8.192440   7.559277   6.870330   8.418195
    19  H    7.295312   8.138604   7.531591   7.061745   8.412816
    20  C    7.458914   8.399710   7.871373   7.298052   8.783789
    21  C    6.817298   7.970315   7.717886   7.201202   8.721156
    22  H    7.448808   8.596675   8.407761   8.138446   9.409444
    23  C    7.556424   8.784356   8.647631   8.274422   9.673917
    24  H    7.445763   8.784384   8.834816   8.511937   9.894121
    25  O    5.892322   7.352969   7.659594   7.297051   8.738563
    26  C    5.273174   6.455694   6.303684   5.842787   7.339094
    27  H    8.525185   9.483303   8.947216   8.364909   9.848183
    28  N    4.761802   5.719399   5.336801   4.712521   6.310861
    29  C    4.890904   6.277385   6.464106   6.041680   7.534257
    30  O    4.021528   5.429908   5.759540   5.320478   6.813315
    31  H    5.879750   7.392567   7.871062   7.538184   8.943188
    32  H    8.610729   9.821354   9.626959   9.209039  10.636937
    33  Cl   4.471228   4.933157   4.490166   3.482192   5.192052
    34  H    2.092337   1.088011   2.133876   2.496648   2.456212
    35  H    1.083900   2.146142   3.470137   3.816891   4.275424
    36  O    2.368914   3.060001   3.644884   4.215379   4.509338
    37  H    3.210564   3.906812   4.250666   4.764281   5.114485
    38  H    5.052090   6.202734   6.066694   5.777291   7.103578
    39  H    5.422152   6.331398   5.900448   5.137151   6.819202
    40  H    5.050136   5.812027   5.202101   4.613459   6.112478
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.796821   0.000000
     8  H    3.792664   1.085656   0.000000
     9  H    2.616564   1.083967   1.758425   0.000000
    10  H    3.146767   1.084994   1.755574   1.753689   0.000000
    11  C    2.767363   3.186582   3.509502   2.990216   4.180676
    12  O    3.095617   4.272391   4.693833   4.032595   5.191962
    13  N    3.566836   3.843838   4.062999   4.295825   4.608789
    14  H    3.626646   3.932371   4.231992   4.551437   4.493973
    15  H    4.532568   4.428426   4.417356   4.931732   5.231962
    16  Cu   3.908355   5.268768   5.691501   5.398893   6.040809
    17  H    7.969553   9.553644   9.876724   9.409504  10.434831
    18  H    7.185275   9.357398   9.932721   9.147670  10.076285
    19  H    6.936864   9.082046   9.656652   8.678565   9.846270
    20  C    7.404031   9.455616   9.976064   9.156669  10.242853
    21  C    7.330658   9.004483   9.375081   8.756789   9.888375
    22  H    7.799518   9.333613   9.663831   8.860852  10.265101
    23  C    8.156315   9.643429   9.933628   9.280517  10.587704
    24  H    8.401726   9.595161   9.768206   9.267726  10.589576
    25  O    7.479907   8.275727   8.318957   8.175918   9.283116
    26  C    5.966918   7.490647   7.841700   7.287977   8.389507
    27  H    8.464959  10.528497  11.039449  10.209012  11.319780
    28  N    5.094539   6.917752   7.407889   6.816264   7.701335
    29  C    6.310978   7.309369   7.465621   7.245316   8.271059
    30  O    5.785168   6.539472   6.644437   6.629317   7.477800
    31  H    7.790376   8.286437   8.213473   8.270107   9.305640
    32  H    9.128180  10.704363  11.011481  10.335632  11.635540
    33  Cl   4.883882   6.441419   6.963573   6.799844   6.937259
    34  H    3.051767   2.117024   2.476359   3.039851   2.411876
    35  H    3.805352   2.666369   2.418914   3.093394   3.639259
    36  O    3.202152   3.050433   3.246782   2.511779   4.068382
    37  H    3.609237   3.887233   4.139692   3.189234   4.847193
    38  H    5.579535   7.063492   7.421849   6.722515   7.986961
    39  H    5.774233   7.630039   8.122752   7.619578   8.363620
    40  H    4.809039   6.941580   7.548473   6.736731   7.661434
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214747   0.000000
    13  N    2.401018   2.639570   0.000000
    14  H    3.195322   3.447192   1.008232   0.000000
    15  H    2.962633   3.213634   1.009415   1.609469   0.000000
    16  Cu   2.822094   2.094102   2.031367   2.547897   2.509802
    17  H    6.488213   5.378076   6.437205   7.042042   6.433425
    18  H    6.571842   5.367698   6.628314   7.035100   6.974960
    19  H    6.210758   5.014913   6.901107   7.462470   7.310147
    20  C    6.511020   5.299630   6.870471   7.408729   7.169238
    21  C    5.900513   4.748610   6.210872   6.873590   6.328391
    22  H    6.215458   5.173007   7.245035   8.049471   7.403121
    23  C    6.471111   5.404380   7.157895   7.935364   7.211600
    24  H    6.413038   5.460060   7.070577   7.909639   6.988196
    25  O    5.219271   4.447956   5.322147   6.157163   5.016140
    26  C    4.389353   3.257551   4.717352   5.434548   4.873572
    27  H    7.559915   6.352980   7.919780   8.456007   8.176042
    28  N    4.101472   2.953110   4.034305   4.549780   4.397816
    29  C    4.256363   3.383355   4.231013   5.028539   4.078397
    30  O    3.718730   3.059962   3.196307   3.974227   2.923824
    31  H    5.384440   4.791387   5.291646   6.124823   4.814768
    32  H    7.539244   6.451777   8.155632   8.897528   8.198761
    33  Cl   4.817622   4.248534   3.206595   2.941294   3.625795
    34  H    3.420422   4.232828   2.588011   2.213745   3.162804
    35  H    2.101879   3.111475   2.107552   2.696282   2.197015
    36  O    1.298649   2.204996   3.578600   4.330455   4.032386
    37  H    1.867867   2.294708   4.259554   5.054385   4.715550
    38  H    3.920090   2.807175   4.807033   5.606608   5.051204
    39  H    4.954713   3.864033   4.479289   4.848183   4.769290
    40  H    4.254451   3.078568   4.507331   4.960231   5.037045
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.621533   0.000000
    18  H    4.597130   2.475469   0.000000
    19  H    4.969929   3.049386   1.762448   0.000000
    20  C    4.879423   2.133378   1.084276   1.087685   0.000000
    21  C    4.356643   1.088236   2.193460   2.172216   1.527181
    22  H    5.617472   3.048926   3.755405   2.562532   2.721074
    23  C    5.478431   2.144666   3.456201   2.775325   2.486682
    24  H    5.591595   2.519887   4.329046   3.776653   3.452888
    25  O    4.187839   2.783865   4.806208   4.813860   4.355820
    26  C    2.944579   2.146601   2.853212   2.786666   2.539595
    27  H    5.929202   2.477554   1.744943   1.751878   1.084669
    28  N    2.022193   2.950696   2.632096   3.043335   2.860322
    29  C    2.904594   2.687443   4.141605   4.274965   3.893630
    30  O    2.238742   3.669012   4.842836   5.148602   4.800914
    31  H    4.481979   3.601946   5.667006   5.757334   5.283033
    32  H    6.411046   2.462716   3.678275   3.106342   2.699539
    33  Cl   2.284275   5.455079   4.954206   5.942244   5.653970
    34  H    4.311593   8.894125   8.723941   8.852887   9.014754
    35  H    3.761580   7.746002   8.147597   8.045875   8.174216
    36  O    4.088768   7.339062   7.462456   6.838964   7.267357
    37  H    4.364917   7.066059   7.152392   6.328431   6.848011
    38  H    3.230470   3.015774   3.447484   2.801330   2.949355
    39  H    2.488105   2.735554   2.302723   3.294695   2.830476
    40  H    2.560174   3.469908   2.422762   2.563583   2.686528
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159965   0.000000
    23  C    1.527729   1.087678   0.000000
    24  H    2.186111   1.759075   1.080869   0.000000
    25  O    2.849994   3.602383   2.983278   2.324896   0.000000
    26  C    1.546092   2.808491   2.538244   2.797427   2.389671
    27  H    2.143071   2.973455   2.655259   3.665760   4.939546
    28  N    2.544542   4.031397   3.842228   4.241609   3.574773
    29  C    2.587088   3.720709   3.258564   2.991205   1.304795
    30  O    3.653932   4.860394   4.457144   4.182283   2.202957
    31  H    3.784438   4.508268   3.899512   3.134755   0.960640
    32  H    2.149205   1.754600   1.085118   1.753231   3.806669
    33  Cl   5.489658   7.201818   6.895381   7.151839   5.771460
    34  H    8.549751   9.359612   9.449552   9.414334   7.798701
    35  H    7.378104   7.904250   7.988686   7.738451   6.054451
    36  O    6.651691   6.568084   6.978365   6.868254   5.892504
    37  H    6.281064   5.936001   6.460375   6.393514   5.730138
    38  H    2.155900   2.459375   2.612455   2.855509   2.795472
    39  H    2.663062   4.522423   4.141102   4.580028   3.881833
    40  H    2.855252   4.039030   4.063923   4.646213   4.375849
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.472386   0.000000
    28  N    1.473733   3.912185   0.000000
    29  C    1.519517   4.700762   2.392758   0.000000
    30  O    2.393531   5.684460   2.632042   1.208779   0.000000
    31  H    3.223426   5.862010   4.245273   1.864996   2.282044
    32  H    3.475619   2.410622   4.657063   4.193274   5.389350
    33  Cl   4.481396   6.590486   3.184588   4.553619   3.881313
    34  H    7.039630  10.094893   6.231618   6.727101   5.750286
    35  H    5.839617   9.215601   5.529689   5.225147   4.314265
    36  O    5.217485   8.274510   5.143508   5.112325   4.721037
    37  H    4.955860   7.810191   5.043258   5.029075   4.866953
    38  H    1.088526   3.868428   2.066354   2.084503   2.877212
    39  H    2.058822   3.770946   1.010190   2.796616   2.989186
    40  H    2.047942   3.758957   1.008223   3.258641   3.557819
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.671040   0.000000
    33  Cl   6.024987   7.634490   0.000000
    34  H    7.748019  10.473034   4.907327   0.000000
    35  H    5.888251   9.057085   5.300299   2.450857   0.000000
    36  O    6.038858   8.050089   6.104159   4.023394   2.547561
    37  H    5.986869   7.510809   6.473935   4.909338   3.451436
    38  H    3.602262   3.648649   5.078891   6.921811   5.596156
    39  H    4.515080   4.793391   2.888309   6.716729   6.189741
    40  H    5.113074   4.823045   3.562785   6.419993   5.914593
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961259   0.000000
    38  H    4.537559   4.126206   0.000000
    39  H    6.065520   6.022558   2.907903   0.000000
    40  H    5.196508   4.998980   2.272389   1.613466   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.07D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.722036   -0.640193    0.640975
      2          6           0       -3.979712   -0.181194   -0.133438
      3          6           0       -3.645409    0.558716   -1.424080
      4          1           0       -2.988540    1.407857   -1.261032
      5          1           0       -4.557827    0.937874   -1.871311
      6          1           0       -3.175007   -0.099543   -2.150492
      7          6           0       -4.962818   -1.319435   -0.379108
      8          1           0       -5.197470   -1.847294    0.540105
      9          1           0       -4.581385   -2.037632   -1.095826
     10          1           0       -5.886603   -0.911058   -0.775418
     11          6           0       -1.785573   -1.478645   -0.194514
     12          8           0       -0.701489   -1.074984   -0.565225
     13          7           0       -1.943538    0.510427    1.140973
     14          1           0       -2.489914    1.356763    1.099489
     15          1           0       -1.720012    0.374671    2.115922
     16         29           0       -0.175810    0.807951    0.185427
     17          1           0        4.423848    0.359372    0.207598
     18          1           0        3.846492    1.413443   -1.956552
     19          1           0        3.738407   -0.173509   -2.715579
     20          6           0        4.208900    0.392384   -1.914668
     21          6           0        3.978720   -0.271925   -0.558942
     22          1           0        4.273278   -2.265655   -1.335939
     23          6           0        4.674061   -1.632195   -0.547812
     24          1           0        4.564978   -2.149579    0.394893
     25          8           0        2.993424   -1.327606    1.898129
     26          6           0        2.471017   -0.408450   -0.244946
     27          1           0        5.273762    0.422778   -2.118751
     28          7           0        1.639700    0.719817   -0.700812
     29          6           0        2.134141   -0.615357    1.222241
     30          8           0        1.124108   -0.175689    1.719907
     31          1           0        2.687702   -1.437254    2.802198
     32          1           0        5.734010   -1.499071   -0.738254
     33         17           0       -0.299154    3.088876    0.176687
     34          1           0       -4.462402    0.517445    0.546769
     35          1           0       -3.045637   -1.255075    1.472864
     36          8           0       -2.227182   -2.664892   -0.484842
     37          1           0       -1.589683   -3.140306   -1.024837
     38          1           0        2.091022   -1.296107   -0.747498
     39          1           0        2.085892    1.599839   -0.484113
     40          1           0        1.547423    0.691996   -1.704418
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5136579      0.1991114      0.1722900
 Leave Link  202 at Thu Aug  5 02:35:44 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2170.9672985612 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2736
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     189
 GePol: Fraction of low-weight points (<1% of avg)   =       6.91%
 GePol: Cavity surface area                          =    367.027 Ang**2
 GePol: Cavity volume                                =    400.336 Ang**3
 Leave Link  301 at Thu Aug  5 02:35:44 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.02D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   600   600   600   600   600 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 02:35:45 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 02:35:45 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26755.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999948   -0.009983    0.002066    0.000088 Ang=  -1.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75651636472    
 Leave Link  401 at Thu Aug  5 02:35:51 2021, MaxMem=  4294967296 cpu:        88.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22457088.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2730.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.46D-15 for   2423   1185.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2730.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.40D-10 for   2187   2148.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.04D-14 for   1020.
 Iteration    2 A*A^-1 deviation from orthogonality  is 9.36D-15 for   2386   1022.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    165.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.68D-16 for   2175    987.
 E= -2905.09761716210    
 DIIS: error= 1.86D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.09761716210     IErMin= 1 ErrMin= 1.86D-03
 ErrMax= 1.86D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-02 BMatP= 2.19D-02
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.86D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.469 Goal=   None    Shift=    0.000
 Gap=     0.468 Goal=   None    Shift=    0.000
 GapD=    0.468 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.44D-03 MaxDP=3.50D-01              OVMax= 1.58D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.38D-03    CP:  1.01D+00
 E= -2905.10556175462     Delta-E=       -0.007944592524 Rises=F Damp=F
 DIIS: error= 4.55D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10556175462     IErMin= 2 ErrMin= 4.55D-04
 ErrMax= 4.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-04 BMatP= 2.19D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.55D-03
 Coeff-Com: -0.105D+00 0.111D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.105D+00 0.110D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.80D-04 MaxDP=3.50D-02 DE=-7.94D-03 OVMax= 4.97D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.48D-04    CP:  1.01D+00  1.03D+00
 E= -2905.10583993721     Delta-E=       -0.000278182589 Rises=F Damp=F
 DIIS: error= 2.71D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10583993721     IErMin= 3 ErrMin= 2.71D-04
 ErrMax= 2.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 7.04D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03
 Coeff-Com: -0.665D-01 0.517D+00 0.549D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.664D-01 0.516D+00 0.551D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=3.15D-02 DE=-2.78D-04 OVMax= 2.38D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.69D-05    CP:  1.02D+00  1.04D+00  1.05D+00
 E= -2905.10590832509     Delta-E=       -0.000068387880 Rises=F Damp=F
 DIIS: error= 8.22D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10590832509     IErMin= 4 ErrMin= 8.22D-05
 ErrMax= 8.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-05 BMatP= 3.95D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.181D-02-0.404D-01 0.195D+00 0.848D+00
 Coeff:     -0.181D-02-0.404D-01 0.195D+00 0.848D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.90D-05 MaxDP=7.23D-03 DE=-6.84D-05 OVMax= 1.04D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  1.02D+00  1.03D+00  1.17D+00  9.45D-01
 E= -2905.10591712771     Delta-E=       -0.000008802621 Rises=F Damp=F
 DIIS: error= 4.66D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10591712771     IErMin= 5 ErrMin= 4.66D-05
 ErrMax= 4.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-06 BMatP= 3.32D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.335D-02-0.520D-01 0.515D-01 0.377D+00 0.621D+00
 Coeff:      0.335D-02-0.520D-01 0.515D-01 0.377D+00 0.621D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.26D-06 MaxDP=1.74D-03 DE=-8.80D-06 OVMax= 3.20D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.07D-06    CP:  1.02D+00  1.03D+00  1.16D+00  9.25D-01  8.36D-01
 E= -2905.10591854934     Delta-E=       -0.000001421627 Rises=F Damp=F
 DIIS: error= 4.35D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10591854934     IErMin= 6 ErrMin= 4.35D-05
 ErrMax= 4.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.74D-07 BMatP= 4.35D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-02-0.536D-02-0.245D-01-0.727D-01 0.141D+00 0.961D+00
 Coeff:      0.109D-02-0.536D-02-0.245D-01-0.727D-01 0.141D+00 0.961D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.83D-06 MaxDP=1.13D-03 DE=-1.42D-06 OVMax= 4.61D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.85D-06    CP:  1.02D+00  1.03D+00  1.17D+00  9.41D-01  9.27D-01
                    CP:  1.32D+00
 E= -2905.10591930160     Delta-E=       -0.000000752260 Rises=F Damp=F
 DIIS: error= 3.80D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10591930160     IErMin= 7 ErrMin= 3.80D-05
 ErrMax= 3.80D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 6.74D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.354D-03 0.913D-02-0.161D-01-0.919D-01-0.825D-01 0.267D+00
 Coeff-Com:  0.914D+00
 Coeff:     -0.354D-03 0.913D-02-0.161D-01-0.919D-01-0.825D-01 0.267D+00
 Coeff:      0.914D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=3.56D-04 DE=-7.52D-07 OVMax= 4.20D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.30D-06    CP:  1.02D+00  1.03D+00  1.17D+00  9.34D-01  9.82D-01
                    CP:  1.49D+00  1.17D+00
 E= -2905.10591978764     Delta-E=       -0.000000486039 Rises=F Damp=F
 DIIS: error= 3.35D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10591978764     IErMin= 8 ErrMin= 3.35D-05
 ErrMax= 3.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 3.27D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.626D-03 0.699D-02 0.231D-02-0.149D-01-0.101D+00-0.273D+00
 Coeff-Com:  0.448D+00 0.932D+00
 Coeff:     -0.626D-03 0.699D-02 0.231D-02-0.149D-01-0.101D+00-0.273D+00
 Coeff:      0.448D+00 0.932D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.07D-06 MaxDP=4.15D-04 DE=-4.86D-07 OVMax= 4.76D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.15D-06    CP:  1.02D+00  1.03D+00  1.17D+00  9.29D-01  1.02D+00
                    CP:  1.61D+00  1.48D+00  1.72D+00
 E= -2905.10592024171     Delta-E=       -0.000000454075 Rises=F Damp=F
 DIIS: error= 2.82D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10592024171     IErMin= 9 ErrMin= 2.82D-05
 ErrMax= 2.82D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-07 BMatP= 2.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.716D-04-0.487D-02 0.187D-01 0.877D-01 0.103D-01-0.489D+00
 Coeff-Com: -0.621D+00 0.664D+00 0.133D+01
 Coeff:     -0.716D-04-0.487D-02 0.187D-01 0.877D-01 0.103D-01-0.489D+00
 Coeff:     -0.621D+00 0.664D+00 0.133D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.45D-06 MaxDP=9.93D-04 DE=-4.54D-07 OVMax= 8.61D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.34D-07    CP:  1.02D+00  1.03D+00  1.17D+00  9.31D-01  1.07D+00
                    CP:  1.69D+00  1.99D+00  3.00D+00  2.34D+00
 E= -2905.10592086053     Delta-E=       -0.000000618814 Rises=F Damp=F
 DIIS: error= 1.85D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10592086053     IErMin=10 ErrMin= 1.85D-05
 ErrMax= 1.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-08 BMatP= 1.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.737D-03-0.125D-01 0.103D-01 0.798D-01 0.123D+00-0.238D-01
 Coeff-Com: -0.937D+00-0.577D+00 0.835D+00 0.150D+01
 Coeff:      0.737D-03-0.125D-01 0.103D-01 0.798D-01 0.123D+00-0.238D-01
 Coeff:     -0.937D+00-0.577D+00 0.835D+00 0.150D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.54D-06 MaxDP=1.08D-03 DE=-6.19D-07 OVMax= 1.26D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.30D-06    CP:  1.02D+00  1.03D+00  1.17D+00  9.28D-01  1.11D+00
                    CP:  1.81D+00  2.44D+00  3.00D+00  3.00D+00  2.23D+00
 E= -2905.10592130209     Delta-E=       -0.000000441564 Rises=F Damp=F
 DIIS: error= 4.26D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10592130209     IErMin=11 ErrMin= 4.26D-06
 ErrMax= 4.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-09 BMatP= 8.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-03-0.227D-02-0.734D-03 0.371D-02 0.275D-01 0.827D-01
 Coeff-Com: -0.104D+00-0.265D+00-0.595D-01 0.363D+00 0.955D+00
 Coeff:      0.204D-03-0.227D-02-0.734D-03 0.371D-02 0.275D-01 0.827D-01
 Coeff:     -0.104D+00-0.265D+00-0.595D-01 0.363D+00 0.955D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.28D-06 MaxDP=3.84D-04 DE=-4.42D-07 OVMax= 2.81D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.77D-07    CP:  1.02D+00  1.03D+00  1.17D+00  9.31D-01  1.11D+00
                    CP:  1.82D+00  2.55D+00  3.00D+00  3.00D+00  2.70D+00
                    CP:  1.23D+00
 E= -2905.10592132665     Delta-E=       -0.000000024557 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10592132665     IErMin=12 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 8.48D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.453D-04 0.125D-02-0.189D-02-0.116D-01-0.105D-01 0.316D-01
 Coeff-Com:  0.119D+00-0.400D-02-0.157D+00-0.124D+00 0.376D+00 0.780D+00
 Coeff:     -0.453D-04 0.125D-02-0.189D-02-0.116D-01-0.105D-01 0.316D-01
 Coeff:      0.119D+00-0.400D-02-0.157D+00-0.124D+00 0.376D+00 0.780D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.12D-07 MaxDP=5.65D-05 DE=-2.46D-08 OVMax= 5.50D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.02D+00  1.03D+00  1.17D+00  9.31D-01  1.11D+00
                    CP:  1.83D+00  2.56D+00  3.00D+00  3.00D+00  2.81D+00
                    CP:  1.28D+00  1.20D+00
 E= -2905.10592132849     Delta-E=       -0.000000001847 Rises=F Damp=F
 DIIS: error= 1.31D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10592132849     IErMin=13 ErrMin= 1.31D-06
 ErrMax= 1.31D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-10 BMatP= 2.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.329D-04 0.573D-03-0.453D-03-0.348D-02-0.582D-02 0.187D-03
 Coeff-Com:  0.409D-01 0.314D-01-0.406D-01-0.689D-01 0.278D-02 0.214D+00
 Coeff-Com:  0.829D+00
 Coeff:     -0.329D-04 0.573D-03-0.453D-03-0.348D-02-0.582D-02 0.187D-03
 Coeff:      0.409D-01 0.314D-01-0.406D-01-0.689D-01 0.278D-02 0.214D+00
 Coeff:      0.829D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.29D-07 MaxDP=2.76D-05 DE=-1.85D-09 OVMax= 1.10D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.37D-08    CP:  1.02D+00  1.03D+00  1.17D+00  9.31D-01  1.11D+00
                    CP:  1.83D+00  2.56D+00  3.00D+00  3.00D+00  2.84D+00
                    CP:  1.29D+00  1.22D+00  1.21D+00
 E= -2905.10592132936     Delta-E=       -0.000000000860 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10592132936     IErMin=14 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-10 BMatP= 5.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.822D-05-0.329D-03 0.600D-03 0.358D-02 0.242D-02-0.119D-01
 Coeff-Com: -0.365D-01 0.122D-01 0.494D-01 0.291D-01-0.150D+00-0.251D+00
 Coeff-Com:  0.236D+00 0.112D+01
 Coeff:      0.822D-05-0.329D-03 0.600D-03 0.358D-02 0.242D-02-0.119D-01
 Coeff:     -0.365D-01 0.122D-01 0.494D-01 0.291D-01-0.150D+00-0.251D+00
 Coeff:      0.236D+00 0.112D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.89D-08 MaxDP=1.30D-05 DE=-8.60D-10 OVMax= 1.44D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.03D-08    CP:  1.02D+00  1.03D+00  1.17D+00  9.31D-01  1.11D+00
                    CP:  1.83D+00  2.56D+00  3.00D+00  3.00D+00  2.86D+00
                    CP:  1.29D+00  1.27D+00  1.37D+00  1.50D+00
 E= -2905.10592133032     Delta-E=       -0.000000000966 Rises=F Damp=F
 DIIS: error= 1.04D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10592133032     IErMin=15 ErrMin= 1.04D-06
 ErrMax= 1.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-10 BMatP= 4.24D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.395D-04-0.761D-03 0.718D-03 0.518D-02 0.736D-02-0.362D-02
 Coeff-Com: -0.596D-01-0.334D-01 0.668D-01 0.875D-01-0.626D-01-0.333D+00
 Coeff-Com: -0.799D+00 0.445D+00 0.168D+01
 Coeff:      0.395D-04-0.761D-03 0.718D-03 0.518D-02 0.736D-02-0.362D-02
 Coeff:     -0.596D-01-0.334D-01 0.668D-01 0.875D-01-0.626D-01-0.333D+00
 Coeff:     -0.799D+00 0.445D+00 0.168D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=2.06D-05 DE=-9.66D-10 OVMax= 2.82D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.49D-08    CP:  1.02D+00  1.03D+00  1.17D+00  9.32D-01  1.10D+00
                    CP:  1.83D+00  2.56D+00  3.00D+00  3.00D+00  2.88D+00
                    CP:  1.29D+00  1.33D+00  1.48D+00  2.59D+00  2.68D+00
 E= -2905.10592133178     Delta-E=       -0.000000001461 Rises=F Damp=F
 DIIS: error= 6.81D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10592133178     IErMin=16 ErrMin= 6.81D-07
 ErrMax= 6.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-10 BMatP= 3.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-05 0.103D-03-0.427D-03-0.220D-02 0.198D-04 0.133D-01
 Coeff-Com:  0.173D-01-0.275D-01-0.309D-01 0.349D-02 0.143D+00 0.157D+00
 Coeff-Com: -0.584D+00-0.106D+01 0.669D+00 0.170D+01
 Coeff:      0.428D-05 0.103D-03-0.427D-03-0.220D-02 0.198D-04 0.133D-01
 Coeff:      0.173D-01-0.275D-01-0.309D-01 0.349D-02 0.143D+00 0.157D+00
 Coeff:     -0.584D+00-0.106D+01 0.669D+00 0.170D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=3.70D-05 DE=-1.46D-09 OVMax= 3.98D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.28D-07    CP:  1.02D+00  1.03D+00  1.17D+00  9.32D-01  1.11D+00
                    CP:  1.83D+00  2.56D+00  3.00D+00  3.00D+00  2.90D+00
                    CP:  1.30D+00  1.36D+00  1.69D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00
 E= -2905.10592133279     Delta-E=       -0.000000001012 Rises=F Damp=F
 DIIS: error= 1.81D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10592133279     IErMin=17 ErrMin= 1.81D-07
 ErrMax= 1.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 1.49D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.939D-05 0.264D-03-0.399D-03-0.242D-02-0.215D-02 0.661D-02
 Coeff-Com:  0.240D-01-0.138D-02-0.323D-01-0.232D-01 0.775D-01 0.160D+00
 Coeff-Com: -0.651D-02-0.552D+00-0.235D+00 0.706D+00 0.881D+00
 Coeff:     -0.939D-05 0.264D-03-0.399D-03-0.242D-02-0.215D-02 0.661D-02
 Coeff:      0.240D-01-0.138D-02-0.323D-01-0.232D-01 0.775D-01 0.160D+00
 Coeff:     -0.651D-02-0.552D+00-0.235D+00 0.706D+00 0.881D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.59D-08 MaxDP=9.60D-06 DE=-1.01D-09 OVMax= 1.32D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.15D-08    CP:  1.02D+00  1.03D+00  1.17D+00  9.32D-01  1.11D+00
                    CP:  1.83D+00  2.56D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.30D+00  1.38D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  2.75D+00  1.35D+00
 E= -2905.10592133294     Delta-E=       -0.000000000144 Rises=F Damp=F
 DIIS: error= 4.71D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.10592133294     IErMin=18 ErrMin= 4.71D-08
 ErrMax= 4.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-12 BMatP= 2.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.487D-06-0.141D-04 0.448D-04 0.275D-03 0.161D-04-0.164D-02
 Coeff-Com: -0.191D-02 0.193D-02 0.580D-02-0.110D-02-0.181D-01-0.239D-01
 Coeff-Com:  0.836D-01 0.146D+00-0.991D-01-0.228D+00-0.504D-02 0.114D+01
 Coeff:     -0.487D-06-0.141D-04 0.448D-04 0.275D-03 0.161D-04-0.164D-02
 Coeff:     -0.191D-02 0.193D-02 0.580D-02-0.110D-02-0.181D-01-0.239D-01
 Coeff:      0.836D-01 0.146D+00-0.991D-01-0.228D+00-0.504D-02 0.114D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.74D-08 MaxDP=2.34D-06 DE=-1.44D-10 OVMax= 2.60D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.09D-08    CP:  1.02D+00  1.03D+00  1.17D+00  9.32D-01  1.11D+00
                    CP:  1.83D+00  2.55D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.30D+00  1.38D+00  1.75D+00  3.00D+00  3.00D+00
                    CP:  2.85D+00  1.40D+00  1.16D+00
 E= -2905.10592133268     Delta-E=        0.000000000254 Rises=F Damp=F
 DIIS: error= 3.38D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2905.10592133294     IErMin=19 ErrMin= 3.38D-08
 ErrMax= 3.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-13 BMatP= 2.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.938D-06-0.315D-04 0.527D-04 0.312D-03 0.240D-03-0.993D-03
 Coeff-Com: -0.293D-02 0.385D-03 0.443D-02 0.256D-02-0.113D-01-0.220D-01
 Coeff-Com:  0.139D-01 0.853D-01 0.918D-02-0.114D+00-0.946D-01 0.172D+00
 Coeff-Com:  0.958D+00
 Coeff:      0.938D-06-0.315D-04 0.527D-04 0.312D-03 0.240D-03-0.993D-03
 Coeff:     -0.293D-02 0.385D-03 0.443D-02 0.256D-02-0.113D-01-0.220D-01
 Coeff:      0.139D-01 0.853D-01 0.918D-02-0.114D+00-0.946D-01 0.172D+00
 Coeff:      0.958D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.81D-09 MaxDP=1.85D-06 DE= 2.54D-10 OVMax= 6.89D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.21D-09    CP:  1.02D+00  1.03D+00  1.17D+00  9.32D-01  1.11D+00
                    CP:  1.83D+00  2.55D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.30D+00  1.39D+00  1.76D+00  3.00D+00  3.00D+00
                    CP:  2.85D+00  1.41D+00  1.24D+00  1.36D+00
 E= -2905.10592133288     Delta-E=       -0.000000000195 Rises=F Damp=F
 DIIS: error= 3.06D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2905.10592133294     IErMin=20 ErrMin= 3.06D-08
 ErrMax= 3.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-13 BMatP= 6.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.557D-06-0.597D-05 0.300D-05 0.801D-05 0.792D-04 0.247D-03
 Coeff-Com: -0.259D-03-0.661D-03-0.599D-03 0.128D-02 0.302D-02 0.155D-02
 Coeff-Com: -0.264D-01-0.273D-01 0.388D-01 0.504D-01-0.242D-01-0.382D+00
 Coeff-Com:  0.278D+00 0.109D+01
 Coeff:      0.557D-06-0.597D-05 0.300D-05 0.801D-05 0.792D-04 0.247D-03
 Coeff:     -0.259D-03-0.661D-03-0.599D-03 0.128D-02 0.302D-02 0.155D-02
 Coeff:     -0.264D-01-0.273D-01 0.388D-01 0.504D-01-0.242D-01-0.382D+00
 Coeff:      0.278D+00 0.109D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.89D-09 MaxDP=1.44D-06 DE=-1.95D-10 OVMax= 6.10D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.10592133272     Delta-E=        0.000000000161 Rises=F Damp=F
 DIIS: error= 2.53D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2905.10592133294     IErMin=20 ErrMin= 2.53D-08
 ErrMax= 2.53D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-13 BMatP= 4.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.225D-04-0.124D-03-0.732D-04 0.450D-03 0.117D-02
 Coeff-Com: -0.400D-03-0.171D-02-0.101D-02 0.524D-02 0.962D-02-0.852D-02
 Coeff-Com: -0.400D-01-0.429D-03 0.548D-01 0.396D-01-0.992D-01-0.428D+00
 Coeff-Com:  0.368D-01 0.143D+01
 Coeff:      0.101D-04-0.225D-04-0.124D-03-0.732D-04 0.450D-03 0.117D-02
 Coeff:     -0.400D-03-0.171D-02-0.101D-02 0.524D-02 0.962D-02-0.852D-02
 Coeff:     -0.400D-01-0.429D-03 0.548D-01 0.396D-01-0.992D-01-0.428D+00
 Coeff:      0.368D-01 0.143D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.71D-09 MaxDP=1.76D-06 DE= 1.61D-10 OVMax= 6.89D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.68D-09    CP:  1.00D+00
 E= -2905.10592133273     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.94D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2905.10592133294     IErMin=20 ErrMin= 1.94D-08
 ErrMax= 1.94D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-13 BMatP= 2.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.433D-06 0.122D-04-0.233D-04-0.147D-03-0.335D-04 0.402D-03
 Coeff-Com:  0.372D-03-0.476D-03-0.183D-02-0.128D-02 0.140D-01 0.157D-01
 Coeff-Com: -0.205D-01-0.285D-01 0.130D-01 0.221D+00-0.192D+00-0.616D+00
 Coeff-Com:  0.976D-01 0.150D+01
 Coeff:     -0.433D-06 0.122D-04-0.233D-04-0.147D-03-0.335D-04 0.402D-03
 Coeff:      0.372D-03-0.476D-03-0.183D-02-0.128D-02 0.140D-01 0.157D-01
 Coeff:     -0.205D-01-0.285D-01 0.130D-01 0.221D+00-0.192D+00-0.616D+00
 Coeff:      0.976D-01 0.150D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.44D-09 MaxDP=9.83D-07 DE=-1.46D-11 OVMax= 6.98D-07

 Error on total polarization charges =  0.01681
 SCF Done:  E(UBHandHLYP) =  -2905.10592133     A.U. after   22 cycles
            NFock= 22  Conv=0.34D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900714367248D+03 PE=-1.121594839873D+04 EE= 3.239160811589D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Aug  5 02:46:39 2021, MaxMem=  4294967296 cpu:     10333.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.15921874D+03


 **** Warning!!: The largest beta MO coefficient is  0.16069808D+03

 Leave Link  801 at Thu Aug  5 02:46:40 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 02:46:41 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 02:46:41 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 03:01:18 2021, MaxMem=  4294967296 cpu:     14015.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.53D+02 2.81D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.23D+01 4.38D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.62D-01 1.95D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.50D-03 7.43D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.64D-05 7.25D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 6.05D-07 4.65D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.85D-09 5.45D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.98D-11 4.36D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.90D-13 3.77D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.24D-14 6.43D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.11D-16 1.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.56D-15
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.65 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 04:23:58 2021, MaxMem=  4294967296 cpu:     79329.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu Aug  5 04:24:17 2021, MaxMem=  4294967296 cpu:       303.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 04:24:17 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 04:34:16 2021, MaxMem=  4294967296 cpu:      9572.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.98234042D-01-3.66653868D+00 3.14748888D-01
 Polarizability= 2.33526215D+02-3.66309689D+00 2.20301351D+02
                -7.74764009D+00-1.91284670D+00 1.96125263D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000016030    0.000042910    0.000020974
      2        6           0.000011450    0.000001854   -0.000011294
      3        6          -0.000046916   -0.000019969    0.000015923
      4        1          -0.000015462    0.000029551   -0.000004049
      5        1           0.000004067    0.000006504   -0.000004361
      6        1          -0.000003973    0.000004692   -0.000017524
      7        6           0.000001853   -0.000002378   -0.000012284
      8        1          -0.000001087    0.000010467   -0.000013773
      9        1          -0.000009899    0.000010944   -0.000013938
     10        1          -0.000004592    0.000000546   -0.000004767
     11        6           0.000031476   -0.000077943   -0.000014076
     12        8           0.000011525   -0.000082544   -0.000074960
     13        7          -0.000067428    0.000033478   -0.000054078
     14        1           0.000041153   -0.000017420    0.000020845
     15        1           0.000011221   -0.000039348   -0.000021534
     16       29           0.000014790    0.000125145    0.000120435
     17        1          -0.000016882    0.000028565   -0.000056957
     18        1           0.000015520    0.000003075   -0.000022695
     19        1           0.000040584    0.000003074   -0.000003207
     20        6           0.000006414    0.000021907    0.000007426
     21        6           0.000008162   -0.000041283    0.000016573
     22        1          -0.000009923   -0.000004075    0.000009011
     23        6          -0.000002948   -0.000035221   -0.000012183
     24        1           0.000003314    0.000012270    0.000025410
     25        8          -0.000044525   -0.000002893    0.000010121
     26        6          -0.000023761    0.000091785    0.000013466
     27        1           0.000002963   -0.000006627    0.000008279
     28        7          -0.000064253   -0.000056241    0.000132393
     29        6           0.000042710   -0.000061005    0.000014486
     30        8          -0.000031278   -0.000041568   -0.000070220
     31        1          -0.000004832   -0.000039225    0.000011303
     32        1          -0.000002321   -0.000003109    0.000003730
     33       17           0.000028047   -0.000036655   -0.000023923
     34        1          -0.000007014    0.000002622    0.000032512
     35        1           0.000001604    0.000033220    0.000021853
     36        8           0.000005152   -0.000018807    0.000012889
     37        1           0.000002613    0.000030158   -0.000048712
     38        1           0.000034124   -0.000048599    0.000011623
     39        1           0.000073079    0.000098755   -0.000036536
     40        1          -0.000050758    0.000043386    0.000011817
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000132393 RMS     0.000037476
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Aug  5 04:34:16 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000170504 RMS     0.000050947
 Search for a local minimum.
 Step number   9 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .50947D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.19D-05 DEPred=-3.47D-05 R= 6.30D-01
 TightC=F SS=  1.41D+00  RLast= 2.45D-01 DXNew= 4.2426D-01 7.3518D-01
 Trust test= 6.30D-01 RLast= 2.45D-01 DXMaxT set to 4.24D-01
 ITU=  1  0  0  0  0 -1  1  0  0
     Eigenvalues ---    0.00053   0.00127   0.00175   0.00220   0.00233
     Eigenvalues ---    0.00264   0.00305   0.00338   0.00363   0.00459
     Eigenvalues ---    0.00619   0.01018   0.01229   0.01950   0.01968
     Eigenvalues ---    0.02252   0.02723   0.03085   0.03292   0.03355
     Eigenvalues ---    0.03556   0.03752   0.03851   0.03883   0.04050
     Eigenvalues ---    0.04335   0.04388   0.04509   0.04527   0.04698
     Eigenvalues ---    0.04718   0.04767   0.04771   0.04837   0.04865
     Eigenvalues ---    0.04887   0.04908   0.05024   0.05046   0.05093
     Eigenvalues ---    0.05144   0.05244   0.05817   0.05837   0.05974
     Eigenvalues ---    0.06392   0.07358   0.08323   0.08356   0.09519
     Eigenvalues ---    0.10294   0.12683   0.12716   0.12979   0.13117
     Eigenvalues ---    0.13241   0.13780   0.14092   0.14339   0.14508
     Eigenvalues ---    0.15044   0.15269   0.15668   0.15901   0.16104
     Eigenvalues ---    0.16188   0.17064   0.18171   0.19177   0.19432
     Eigenvalues ---    0.19840   0.20267   0.20961   0.21100   0.24697
     Eigenvalues ---    0.25591   0.26445   0.27646   0.28827   0.30496
     Eigenvalues ---    0.31274   0.31464   0.32000   0.32120   0.33998
     Eigenvalues ---    0.34205   0.34838   0.34911   0.34922   0.34984
     Eigenvalues ---    0.35006   0.35243   0.35386   0.35549   0.35557
     Eigenvalues ---    0.35741   0.35941   0.36156   0.36207   0.36316
     Eigenvalues ---    0.36541   0.36584   0.41141   0.46834   0.47076
     Eigenvalues ---    0.47546   0.47599   0.48908   0.50007   0.54896
     Eigenvalues ---    0.55033   0.80806   0.81838   0.88451
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7
 RFO step:  Lambda=-3.07076538D-06.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  2.03D-04 SmlDif=  1.00D-05
 RMS Error=  0.3708778356D-03 NUsed= 3 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.56874    0.44657   -0.01531
 Iteration  1 RMS(Cart)=  0.02321952 RMS(Int)=  0.00012464
 Iteration  2 RMS(Cart)=  0.00022902 RMS(Int)=  0.00000349
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000349
 ITry= 1 IFail=0 DXMaxC= 1.16D-01 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92276  -0.00005   0.00004   0.00000   0.00004   2.92279
    R2        2.85218  -0.00008  -0.00002  -0.00021  -0.00023   2.85195
    R3        2.79014   0.00003  -0.00005   0.00018   0.00013   2.79027
    R4        2.04827   0.00003   0.00009   0.00001   0.00010   2.04837
    R5        2.88143   0.00001  -0.00002   0.00015   0.00013   2.88156
    R6        2.87986   0.00000  -0.00005   0.00006   0.00001   2.87987
    R7        2.05604   0.00002   0.00001   0.00003   0.00004   2.05608
    R8        2.05199  -0.00001  -0.00005  -0.00004  -0.00009   2.05190
    R9        2.04953   0.00000   0.00002  -0.00001   0.00002   2.04955
   R10        2.05473   0.00001  -0.00001   0.00007   0.00007   2.05480
   R11        2.05159  -0.00001   0.00000  -0.00002  -0.00001   2.05158
   R12        2.04840   0.00002  -0.00001   0.00003   0.00002   2.04842
   R13        2.05034   0.00000   0.00002  -0.00003  -0.00001   2.05033
   R14        2.29554  -0.00004  -0.00003   0.00018   0.00016   2.29569
   R15        2.45409   0.00002   0.00001  -0.00020  -0.00019   2.45390
   R16        3.95728  -0.00006  -0.00239  -0.00113  -0.00352   3.95376
   R17        1.90528   0.00003   0.00003   0.00006   0.00009   1.90537
   R18        1.90752  -0.00002  -0.00005   0.00002  -0.00003   1.90749
   R19        3.83873  -0.00001   0.00078  -0.00067   0.00010   3.83883
   R20        3.82139   0.00000   0.00095  -0.00039   0.00056   3.82195
   R21        4.31665   0.00004   0.00105   0.00016   0.00121   4.31786
   R22        2.05647  -0.00005  -0.00019   0.00005  -0.00014   2.05633
   R23        2.04899   0.00001   0.00001   0.00001   0.00002   2.04900
   R24        2.05543   0.00002  -0.00003   0.00010   0.00007   2.05550
   R25        2.88595   0.00000  -0.00029   0.00025  -0.00004   2.88592
   R26        2.04973   0.00000   0.00001  -0.00002  -0.00001   2.04972
   R27        2.88699  -0.00001   0.00003  -0.00002   0.00001   2.88700
   R28        2.92169  -0.00004  -0.00063  -0.00040  -0.00104   2.92065
   R29        2.05541  -0.00001   0.00000  -0.00001  -0.00002   2.05540
   R30        2.04255   0.00003   0.00021  -0.00010   0.00010   2.04265
   R31        2.05058   0.00000   0.00001  -0.00002  -0.00001   2.05057
   R32        2.46571   0.00003  -0.00026   0.00001  -0.00024   2.46546
   R33        1.81535   0.00001  -0.00004   0.00007   0.00003   1.81538
   R34        2.78495  -0.00010   0.00020  -0.00003   0.00017   2.78512
   R35        2.87147  -0.00005   0.00004   0.00016   0.00020   2.87167
   R36        2.05702  -0.00003   0.00012  -0.00004   0.00007   2.05709
   R37        1.90898  -0.00012  -0.00020   0.00000  -0.00020   1.90879
   R38        1.90527  -0.00001   0.00003  -0.00007  -0.00003   1.90523
   R39        2.28426  -0.00004   0.00010  -0.00001   0.00009   2.28435
   R40        1.81652   0.00004  -0.00002   0.00009   0.00008   1.81659
    A1        1.97385  -0.00004   0.00094  -0.00157  -0.00063   1.97321
    A2        1.94662  -0.00010  -0.00022  -0.00029  -0.00051   1.94611
    A3        1.88585   0.00005  -0.00033   0.00089   0.00056   1.88641
    A4        1.86840   0.00005   0.00008  -0.00018  -0.00010   1.86830
    A5        1.87020  -0.00001  -0.00053   0.00082   0.00028   1.87048
    A6        1.91729   0.00005   0.00005   0.00041   0.00046   1.91774
    A7        1.97093  -0.00008   0.00013  -0.00044  -0.00031   1.97062
    A8        1.96452   0.00008   0.00041  -0.00007   0.00034   1.96486
    A9        1.81140  -0.00001  -0.00036   0.00019  -0.00018   1.81122
   A10        1.94703  -0.00001  -0.00005  -0.00029  -0.00034   1.94669
   A11        1.89110   0.00003  -0.00003   0.00045   0.00042   1.89152
   A12        1.86940   0.00000  -0.00016   0.00028   0.00012   1.86953
   A13        1.96600   0.00000  -0.00004   0.00047   0.00044   1.96644
   A14        1.91159   0.00000   0.00001  -0.00010  -0.00010   1.91149
   A15        1.94611   0.00001   0.00001  -0.00012  -0.00011   1.94600
   A16        1.87281   0.00001   0.00013  -0.00014   0.00000   1.87281
   A17        1.88812  -0.00001  -0.00005  -0.00001  -0.00007   1.88805
   A18        1.87561  -0.00001  -0.00006  -0.00013  -0.00018   1.87543
   A19        1.94560   0.00002   0.00006   0.00014   0.00020   1.94580
   A20        1.95460  -0.00001  -0.00003  -0.00006  -0.00010   1.95451
   A21        1.90394  -0.00001  -0.00012   0.00001  -0.00011   1.90382
   A22        1.88993   0.00000   0.00012  -0.00015  -0.00003   1.88990
   A23        1.88414   0.00000   0.00000   0.00003   0.00003   1.88417
   A24        1.88333   0.00000  -0.00002   0.00003   0.00001   1.88334
   A25        2.13892  -0.00001   0.00011  -0.00023  -0.00012   2.13880
   A26        2.00447   0.00000   0.00007   0.00010   0.00017   2.00464
   A27        2.13979   0.00001  -0.00018   0.00014  -0.00005   2.13975
   A28        1.99701   0.00001   0.00051  -0.00009   0.00042   1.99743
   A29        1.93317  -0.00001  -0.00014  -0.00003  -0.00017   1.93301
   A30        1.91668   0.00007   0.00009   0.00015   0.00024   1.91692
   A31        1.99729  -0.00006  -0.00052  -0.00044  -0.00098   1.99631
   A32        1.84693  -0.00004   0.00015  -0.00031  -0.00016   1.84677
   A33        1.90634   0.00005  -0.00001   0.00069   0.00068   1.90702
   A34        1.85598  -0.00001   0.00052  -0.00005   0.00047   1.85645
   A35        1.38826   0.00002   0.00015   0.00029   0.00044   1.38870
   A36        1.59989  -0.00017  -0.00128  -0.00246  -0.00375   1.59614
   A37        2.65283  -0.00008  -0.00639   0.00206  -0.00434   2.64849
   A38        1.67203  -0.00001  -0.00026   0.00084   0.00061   1.67264
   A39        1.66124   0.00011   0.00139   0.00000   0.00138   1.66262
   A40        1.89327  -0.00002   0.00001  -0.00003  -0.00003   1.89324
   A41        1.97528   0.00002  -0.00037   0.00017  -0.00020   1.97508
   A42        1.86971   0.00000   0.00007   0.00001   0.00007   1.86978
   A43        1.94139  -0.00002   0.00010  -0.00033  -0.00023   1.94116
   A44        1.87622   0.00002   0.00006   0.00003   0.00009   1.87631
   A45        1.90412   0.00000   0.00015   0.00017   0.00032   1.90444
   A46        1.88737   0.00003   0.00018   0.00013   0.00030   1.88767
   A47        1.90204  -0.00004  -0.00022   0.00023   0.00001   1.90205
   A48        1.88289   0.00004   0.00029   0.00000   0.00029   1.88318
   A49        1.90199   0.00003   0.00059  -0.00048   0.00010   1.90210
   A50        1.94516  -0.00010   0.00065  -0.00111  -0.00046   1.94470
   A51        1.94308   0.00004  -0.00146   0.00124  -0.00022   1.94285
   A52        1.92364   0.00001  -0.00013   0.00018   0.00005   1.92369
   A53        1.96776   0.00001  -0.00029   0.00032   0.00003   1.96779
   A54        1.91142   0.00000   0.00051  -0.00039   0.00012   1.91154
   A55        1.89232  -0.00001  -0.00006   0.00000  -0.00006   1.89225
   A56        1.87991   0.00000   0.00012  -0.00016  -0.00004   1.87987
   A57        1.88638   0.00000  -0.00013   0.00003  -0.00011   1.88628
   A58        1.91795  -0.00002   0.00024  -0.00026  -0.00002   1.91793
   A59        2.00387  -0.00005   0.00141  -0.00123   0.00018   2.00404
   A60        2.00900   0.00012   0.00032   0.00168   0.00200   2.01100
   A61        1.89512  -0.00004  -0.00017   0.00017   0.00000   1.89512
   A62        1.85237  -0.00013   0.00006  -0.00096  -0.00090   1.85147
   A63        1.85936   0.00006  -0.00075   0.00006  -0.00069   1.85867
   A64        1.83107   0.00005  -0.00119   0.00032  -0.00087   1.83020
   A65        1.98694   0.00007  -0.00093  -0.00014  -0.00107   1.98587
   A66        1.83855   0.00009   0.00209   0.00106   0.00315   1.84170
   A67        1.93401  -0.00011  -0.00122  -0.00058  -0.00180   1.93221
   A68        1.92989  -0.00012   0.00082  -0.00051   0.00030   1.93020
   A69        1.91603   0.00005  -0.00025  -0.00017  -0.00042   1.91561
   A70        1.85250   0.00001  -0.00039   0.00043   0.00003   1.85254
   A71        2.01362   0.00005   0.00053   0.00065   0.00118   2.01480
   A72        2.13597   0.00005   0.00029  -0.00017   0.00012   2.13609
   A73        2.13324  -0.00010  -0.00082  -0.00047  -0.00129   2.13194
   A74        1.93033   0.00004  -0.00009   0.00040   0.00032   1.93064
   A75        2.98814  -0.00015  -0.00113  -0.00217  -0.00330   2.98484
   A76        3.26275  -0.00009  -0.00015  -0.00225  -0.00240   3.26035
    D1       -0.95724   0.00000  -0.00153   0.00166   0.00013  -0.95711
    D2        1.26670  -0.00002  -0.00114   0.00083  -0.00031   1.26639
    D3       -3.00127   0.00001  -0.00134   0.00123  -0.00011  -3.00138
    D4        1.14983  -0.00004  -0.00092   0.00010  -0.00082   1.14901
    D5       -2.90942  -0.00005  -0.00053  -0.00073  -0.00126  -2.91068
    D6       -0.89420  -0.00003  -0.00073  -0.00033  -0.00106  -0.89526
    D7       -3.02438  -0.00001  -0.00121   0.00100  -0.00021  -3.02458
    D8       -0.80044  -0.00002  -0.00082   0.00017  -0.00065  -0.80109
    D9        1.21478   0.00000  -0.00102   0.00058  -0.00044   1.21433
   D10        1.91718  -0.00007   0.00454  -0.00437   0.00017   1.91735
   D11       -1.22594  -0.00004   0.00408  -0.00318   0.00090  -1.22504
   D12       -0.23375   0.00005   0.00415  -0.00286   0.00129  -0.23246
   D13        2.90631   0.00008   0.00369  -0.00167   0.00203   2.90834
   D14       -2.28980  -0.00003   0.00433  -0.00366   0.00067  -2.28913
   D15        0.85027   0.00000   0.00387  -0.00247   0.00140   0.85167
   D16        0.26030   0.00004  -0.00230   0.00512   0.00282   0.26313
   D17        2.29401   0.00003  -0.00214   0.00481   0.00267   2.29668
   D18       -1.90375   0.00003  -0.00177   0.00456   0.00279  -1.90096
   D19        2.42798  -0.00004  -0.00121   0.00285   0.00164   2.42961
   D20       -1.82150  -0.00005  -0.00106   0.00254   0.00149  -1.82002
   D21        0.26392  -0.00005  -0.00068   0.00229   0.00161   0.26553
   D22       -1.83021   0.00000  -0.00177   0.00392   0.00215  -1.82805
   D23        0.20350  -0.00001  -0.00162   0.00362   0.00200   0.20550
   D24        2.28892  -0.00001  -0.00124   0.00336   0.00212   2.29105
   D25       -0.96361   0.00004   0.00117  -0.00041   0.00076  -0.96285
   D26       -3.04637   0.00003   0.00102  -0.00047   0.00055  -3.04581
   D27        1.16312   0.00003   0.00108  -0.00017   0.00091   1.16403
   D28        3.08647   0.00001   0.00054   0.00030   0.00084   3.08731
   D29        1.00371   0.00000   0.00039   0.00024   0.00063   1.00434
   D30       -1.06999   0.00000   0.00045   0.00054   0.00099  -1.06900
   D31        1.03281  -0.00001   0.00079  -0.00015   0.00063   1.03344
   D32       -1.04995  -0.00001   0.00064  -0.00021   0.00042  -1.04953
   D33       -3.12365  -0.00001   0.00070   0.00008   0.00078  -3.12287
   D34        0.90190   0.00002  -0.00185   0.00078  -0.00107   0.90082
   D35       -1.21864   0.00002  -0.00202   0.00091  -0.00111  -1.21976
   D36        2.98094   0.00003  -0.00190   0.00091  -0.00099   2.97994
   D37        3.13844  -0.00003  -0.00137  -0.00013  -0.00150   3.13694
   D38        1.01790  -0.00003  -0.00154   0.00000  -0.00154   1.01636
   D39       -1.06571  -0.00003  -0.00142   0.00000  -0.00142  -1.06712
   D40       -1.07806   0.00000  -0.00153   0.00043  -0.00111  -1.07917
   D41        3.08458   0.00000  -0.00171   0.00056  -0.00115   3.08343
   D42        1.00097   0.00001  -0.00158   0.00056  -0.00102   0.99995
   D43        0.08663  -0.00003  -0.00555   0.00195  -0.00359   0.08304
   D44       -3.05331  -0.00006  -0.00505   0.00066  -0.00438  -3.05770
   D45        3.13003  -0.00005  -0.00036  -0.00168  -0.00204   3.12799
   D46       -0.01309  -0.00002  -0.00082  -0.00048  -0.00130  -0.01439
   D47        0.06018   0.00000   0.00376  -0.00032   0.00343   0.06362
   D48        3.08062   0.00009   0.00391   0.00193   0.00583   3.08645
   D49       -1.38202  -0.00004   0.00123  -0.00182  -0.00057  -1.38259
   D50       -0.18889   0.00004  -0.00137  -0.00124  -0.00260  -0.19149
   D51        2.46562  -0.00005  -0.00789   0.00066  -0.00723   2.45839
   D52       -2.36720   0.00005  -0.00078  -0.00142  -0.00220  -2.36940
   D53        0.28731  -0.00003  -0.00731   0.00048  -0.00683   0.28048
   D54        1.93025   0.00008  -0.00121  -0.00136  -0.00257   1.92768
   D55       -1.69842   0.00000  -0.00774   0.00054  -0.00720  -1.70563
   D56       -1.21599  -0.00007  -0.02244   0.00090  -0.02154  -1.23754
   D57        2.95381  -0.00008  -0.02575   0.00016  -0.02558   2.92823
   D58        0.90171  -0.00008  -0.02539  -0.00044  -0.02583   0.87588
   D59        2.86259   0.00000  -0.02169   0.00175  -0.01994   2.84264
   D60        0.74920  -0.00001  -0.02499   0.00101  -0.02398   0.72523
   D61       -1.30290  -0.00001  -0.02464   0.00041  -0.02423  -1.32713
   D62        0.84732  -0.00003  -0.02247   0.00097  -0.02150   0.82582
   D63       -1.26607  -0.00004  -0.02577   0.00024  -0.02553  -1.29160
   D64        2.96502  -0.00004  -0.02542  -0.00036  -0.02579   2.93923
   D65       -1.05912  -0.00015  -0.02210   0.00165  -0.02045  -1.07957
   D66        3.10681  -0.00011  -0.02400   0.00165  -0.02235   3.08446
   D67        1.11064  -0.00012  -0.02409   0.00085  -0.02324   1.08741
   D68        2.55690  -0.00005  -0.01550   0.00015  -0.01535   2.54155
   D69        0.43964  -0.00001  -0.01740   0.00015  -0.01725   0.42239
   D70       -1.55652  -0.00002  -0.01750  -0.00065  -0.01814  -1.57466
   D71       -0.95463  -0.00002   0.00055  -0.00046   0.00009  -0.95454
   D72       -3.01987   0.00000   0.00039  -0.00054  -0.00015  -3.02002
   D73        1.11211  -0.00001   0.00140  -0.00103   0.00037   1.11247
   D74       -3.09132   0.00001   0.00073  -0.00029   0.00044  -3.09088
   D75        1.12663   0.00002   0.00057  -0.00037   0.00020   1.12683
   D76       -1.02458   0.00001   0.00158  -0.00086   0.00072  -1.02386
   D77        1.12506  -0.00001   0.00050  -0.00023   0.00027   1.12533
   D78       -0.94018   0.00001   0.00034  -0.00031   0.00003  -0.94015
   D79       -3.09139   0.00000   0.00135  -0.00080   0.00055  -3.09084
   D80       -3.09923   0.00001   0.00405  -0.00340   0.00065  -3.09858
   D81        1.06686   0.00001   0.00443  -0.00375   0.00068   1.06753
   D82       -1.03408   0.00001   0.00444  -0.00372   0.00071  -1.03336
   D83       -1.04323   0.00004   0.00447  -0.00339   0.00108  -1.04215
   D84        3.12286   0.00004   0.00485  -0.00374   0.00111   3.12397
   D85        1.02192   0.00004   0.00486  -0.00371   0.00114   1.02307
   D86        1.10922  -0.00004   0.00472  -0.00430   0.00042   1.10964
   D87       -1.00788  -0.00004   0.00510  -0.00465   0.00045  -1.00743
   D88       -3.10881  -0.00005   0.00510  -0.00462   0.00048  -3.10833
   D89        1.42633  -0.00006   0.00531  -0.00938  -0.00407   1.42226
   D90       -0.73249   0.00006   0.00371  -0.00842  -0.00470  -0.73719
   D91       -2.77832  -0.00005   0.00514  -0.00998  -0.00484  -2.78316
   D92       -0.64309  -0.00006   0.00454  -0.00889  -0.00435  -0.64745
   D93       -2.80190   0.00006   0.00294  -0.00793  -0.00499  -2.80689
   D94        1.43545  -0.00005   0.00436  -0.00949  -0.00512   1.43032
   D95       -2.77070  -0.00006   0.00436  -0.00837  -0.00401  -2.77471
   D96        1.35367   0.00006   0.00276  -0.00740  -0.00464   1.34903
   D97       -0.69217  -0.00005   0.00418  -0.00896  -0.00478  -0.69694
   D98       -3.10310  -0.00006   0.00086  -0.00094  -0.00009  -3.10319
   D99        0.01008   0.00000   0.00077  -0.00050   0.00027   0.01036
   D100      -2.83307  -0.00016  -0.00190  -0.00554  -0.00744  -2.84051
   D101      -0.76747  -0.00008   0.00073  -0.00464  -0.00390  -0.77138
   D102       1.27070  -0.00011   0.00059  -0.00453  -0.00393   1.26677
   D103      -0.59307  -0.00014  -0.00038  -0.00501  -0.00539  -0.59846
   D104       1.47253  -0.00006   0.00225  -0.00411  -0.00186   1.47068
   D105      -2.77248  -0.00009   0.00211  -0.00399  -0.00188  -2.77436
   D106       1.35171  -0.00011  -0.00202  -0.00504  -0.00706   1.34465
   D107      -2.86588  -0.00003   0.00062  -0.00414  -0.00352  -2.86940
   D108      -0.82770  -0.00006   0.00048  -0.00403  -0.00355  -0.83125
   D109      -0.61000  -0.00001   0.01932   0.00129   0.02062  -0.58938
   D110       2.55995  -0.00007   0.01938   0.00085   0.02023   2.58019
   D111      -2.84697   0.00008   0.01716   0.00249   0.01964  -2.82733
   D112       0.32298   0.00001   0.01722   0.00204   0.01926   0.34224
   D113       1.47172   0.00004   0.01848   0.00268   0.02115   1.49288
   D114      -1.64151  -0.00002   0.01854   0.00223   0.02077  -1.62074
         Item               Value     Threshold  Converged?
 Maximum Force            0.000171     0.000450     YES
 RMS     Force            0.000051     0.000300     YES
 Maximum Displacement     0.116052     0.001800     NO 
 RMS     Displacement     0.023203     0.001200     NO 
 Predicted change in Energy=-1.498608D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 04:34:16 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.732221    0.538104    0.713279
      2          6           0        3.992503    0.160461   -0.099911
      3          6           0        3.662519   -0.417302   -1.471948
      4          1           0        2.995084   -1.271977   -1.416609
      5          1           0        4.575101   -0.751298   -1.953553
      6          1           0        3.206262    0.328059   -2.118942
      7          6           0        4.989185    1.308839   -0.201436
      8          1           0        5.219976    1.722596    0.775381
      9          1           0        4.621946    2.110334   -0.832108
     10          1           0        5.912726    0.939657   -0.634995
     11          6           0        1.812612    1.479807   -0.025066
     12          8           0        0.728108    1.134832   -0.450099
     13          7           0        1.937537   -0.655488    1.065425
     14          1           0        2.476907   -1.496532    0.929961
     15          1           0        1.703734   -0.633815    2.047133
     16         29           0        0.178953   -0.818121    0.061628
     17          1           0       -4.422534   -0.358333    0.056579
     18          1           0       -3.801655   -1.083810   -2.227332
     19          1           0       -3.671521    0.597393   -2.740085
     20          6           0       -4.161622   -0.077899   -2.042287
     21          6           0       -3.958926    0.376562   -0.598472
     22          1           0       -4.230376    2.465162   -1.077710
     23          6           0       -4.649670    1.724727   -0.400234
     24          1           0       -4.558511    2.096393    0.610683
     25          8           0       -3.030033    1.040432    2.009385
     26          6           0       -2.458350    0.455534   -0.236895
     27          1           0       -5.221785   -0.070748   -2.271421
     28          7           0       -1.621761   -0.601167   -0.833258
     29          6           0       -2.149483    0.447453    1.250988
     30          8           0       -1.141006   -0.048769    1.695952
     31          1           0       -2.740423    1.018416    2.925081
     32          1           0       -5.705888    1.628215   -0.629504
     33         17           0        0.287176   -3.081588   -0.231372
     34          1           0        4.461814   -0.619055    0.496677
     35          1           0        3.053544    1.046220    1.615234
     36          8           0        2.269215    2.686745   -0.170145
     37          1           0        1.642717    3.229424   -0.657071
     38          1           0       -2.063725    1.403288   -0.598848
     39          1           0       -2.074106   -1.500642   -0.751999
     40          1           0       -1.510904   -0.431359   -1.820857
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546675   0.000000
     3  C    2.559975   1.524855   0.000000
     4  H    2.807474   2.186416   1.085818   0.000000
     5  H    3.488662   2.146325   1.084574   1.748105   0.000000
     6  H    2.879290   2.173188   1.087352   1.760109   1.751024
     7  C    2.554334   1.523961   2.520676   3.480473   2.735972
     8  H    2.756048   2.170966   3.472078   4.326943   3.739398
     9  H    2.903651   2.175849   2.778280   3.798467   3.073886
    10  H    3.477744   2.140261   2.757763   3.743645   2.527284
    11  C    1.509185   2.549157   3.019048   3.302567   4.040822
    12  O    2.392906   3.424661   3.473336   3.444713   4.540618
    13  N    1.476547   2.499333   3.077427   2.767482   4.010006
    14  H    2.062009   2.470484   2.887833   2.413570   3.643137
    15  H    2.051913   3.237149   4.033317   3.751312   4.925854
    16  Cu   2.963642   3.940416   3.827237   3.212749   4.836479
    17  H    7.240537   8.432466   8.228485   7.617485   9.227810
    18  H    7.346382   8.174535   7.531848   6.847506   8.387822
    19  H    7.275792   8.117800   7.511719   7.049096   8.393114
    20  C    7.449676   8.385666   7.852240   7.282564   8.763085
    21  C    6.820428   7.969974   7.712303   7.193420   8.714237
    22  H    7.443047   8.595550   8.412005   8.141765   9.415367
    23  C    7.559120   8.787735   8.650396   8.273785   9.676771
    24  H    7.456109   8.796170   8.845414   8.515434   9.904923
    25  O    5.927545   7.385085   7.683418   7.306620   8.760892
    26  C    5.277468   6.459050   6.304938   5.840887   7.339808
    27  H    8.517355   9.469531   8.926932   8.348089   9.825638
    28  N    4.758873   5.712953   5.325913   4.701653   6.299103
    29  C    4.912065   6.295338   6.476230   6.044756   7.544940
    30  O    4.038805   5.442592   5.765870   5.318976   6.818087
    31  H    5.922212   7.430946   7.898913   7.549319   8.969384
    32  H    8.613541   9.823113   9.626053   9.205300  10.635502
    33  Cl   4.469092   4.925201   4.475533   3.465869   5.175178
    34  H    2.092230   1.088033   2.134260   2.497653   2.456411
    35  H    1.083953   2.146611   3.470366   3.817005   4.275798
    36  O    2.368854   3.058883   3.642952   4.213317   4.507526
    37  H    3.210620   3.905183   4.247615   4.761134   5.111348
    38  H    5.046912   6.202536   6.071798   5.780772   7.109956
    39  H    5.422573   6.323624   5.882246   5.117683   6.798323
    40  H    5.036449   5.796498   5.185195   4.601520   6.095853
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.795992   0.000000
     8  H    3.791686   1.085648   0.000000
     9  H    2.614691   1.083976   1.758409   0.000000
    10  H    3.146601   1.084987   1.755579   1.753696   0.000000
    11  C    2.766424   3.186056   3.508532   2.990191   4.180277
    12  O    3.094700   4.271871   4.692989   4.032308   5.191584
    13  N    3.566121   3.843966   4.063719   4.296098   4.608475
    14  H    3.627244   3.932138   4.232152   4.551435   4.493212
    15  H    4.531994   4.429916   4.419726   4.933188   5.233090
    16  Cu   3.902975   5.266070   5.690044   5.395813   6.037484
    17  H    7.962572   9.561720   9.890649   9.417362  10.439380
    18  H    7.149548   9.333161   9.913729   9.116264  10.049834
    19  H    6.911024   9.053105   9.627216   8.643550   9.818673
    20  C    7.379458   9.436580   9.959690   9.132578  10.222934
    21  C    7.324896   9.005302   9.378247   8.757392   9.887766
    22  H    7.807366   9.333019   9.658908   8.862835  10.266727
    23  C    8.162127   9.649871   9.939416   9.289676  10.594134
    24  H    8.418406   9.614482   9.787014   9.293150  10.608325
    25  O    7.512784   8.322717   8.369633   8.232348   9.326083
    26  C    5.970442   7.496343   7.847728   7.295426   8.394508
    27  H    8.438855  10.509615  11.024040  10.184684  11.299387
    28  N    5.081954   6.910277   7.402497   6.807064   7.692980
    29  C    6.328877   7.335673   7.494072   7.277137   8.294481
    30  O    5.796046   6.559148   6.666879   6.653152   7.494360
    31  H    7.828271   8.343038   8.275568   8.337460   9.357208
    32  H    9.128814  10.708399  11.016220  10.341066  11.639000
    33  Cl   4.869259   6.433167   6.958897   6.790226   6.926769
    34  H    3.052032   2.117135   2.477058   3.039881   2.411516
    35  H    3.805673   2.667577   2.419972   3.095433   3.640029
    36  O    3.199885   3.049236   3.245088   2.511133   4.067380
    37  H    3.605504   3.885240   4.137539   3.187288   4.845255
    38  H    5.589237   7.064729   7.419081   6.727000   7.989996
    39  H    5.752822   7.621442   8.119469   7.608067   8.352139
    40  H    4.787194   6.921125   7.528926   6.711906   7.641743
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214829   0.000000
    13  N    2.400888   2.639087   0.000000
    14  H    3.195616   3.447744   1.008278   0.000000
    15  H    2.961969   3.211873   1.009398   1.609394   0.000000
    16  Cu   2.820785   2.092239   2.031422   2.548496   2.510210
    17  H    6.500959   5.386593   6.446439   7.047026   6.447431
    18  H    6.553022   5.347867   6.630538   7.039828   6.984473
    19  H    6.182693   4.988949   6.892978   7.460357   7.302513
    20  C    6.495160   5.283488   6.869587   7.410590   7.171806
    21  C    5.903947   4.750292   6.213048   6.874921   6.331336
    22  H    6.212623   5.172064   7.237033   8.044465   7.387962
    23  C    6.477795   5.410265   7.155759   7.933097   7.205420
    24  H    6.432383   5.477061   7.069532   7.906209   6.980913
    25  O    5.270981   4.492393   5.333288   6.158549   5.021263
    26  C    4.397172   3.265029   4.717439   5.434048   4.870977
    27  H    7.545400   6.338128   7.920376   8.458816   8.181062
    28  N    4.096162   2.946589   4.034421   4.550791   4.399618
    29  C    4.288620   3.412729   4.237293   5.028481   4.080475
    30  O    3.744636   3.082212   3.200484   3.971404   2.925432
    31  H    5.444848   4.841085   5.305053   6.125847   4.821949
    32  H    7.544216   6.455379   8.155368   8.896859   8.196564
    33  Cl   4.814129   4.245051   3.208011   2.942111   3.631778
    34  H    3.419900   4.232383   2.587813   2.213042   3.164037
    35  H    2.102021   3.111447   2.107978   2.695867   2.197963
    36  O    1.298550   2.204953   3.578710   4.330494   4.032643
    37  H    1.868008   2.294921   4.259865   5.054622   4.716043
    38  H    3.919320   2.808652   4.797756   5.600317   5.034357
    39  H    4.951573   3.858661   4.484484   4.851878   4.781067
    40  H    4.233578   3.056977   4.502511   4.960266   5.033512
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.624405   0.000000
    18  H    4.599475   2.475491   0.000000
    19  H    4.967840   3.049388   1.762469   0.000000
    20  C    4.880060   2.133531   1.084286   1.087723   0.000000
    21  C    4.357184   1.088161   2.193310   2.172067   1.527162
    22  H    5.614288   3.048879   3.755081   2.562103   2.720716
    23  C    5.476769   2.144623   3.456197   2.775349   2.486763
    24  H    5.589224   2.520159   4.329070   3.776426   3.453015
    25  O    4.188743   2.776518   4.801830   4.813030   4.352838
    26  C    2.943923   2.146282   2.852348   2.785295   2.538725
    27  H    5.930401   2.478122   1.744995   1.751964   1.084665
    28  N    2.022489   2.948747   2.632171   3.045333   2.861198
    29  C    2.904802   2.691220   4.144049   4.274078   3.894914
    30  O    2.237233   3.681277   4.852063   5.147762   4.806183
    31  H    4.482744   3.599061   5.665062   5.756589   5.281710
    32  H    6.410428   2.462535   3.678891   3.107378   2.700284
    33  Cl   2.284916   5.447972   4.969256   5.958173   5.665100
    34  H    4.309500   8.899062   8.713274   8.837846   9.005712
    35  H    3.762012   7.764916   8.142241   8.024758   8.166990
    36  O    4.087420   7.355501   7.436704   6.801641   7.245953
    37  H    4.363686   7.082978   7.121159   6.285512   6.822578
    38  H    3.224980   3.016102   3.443547   2.796314   2.945947
    39  H    2.490803   2.733822   2.309715   3.302419   2.836682
    40  H    2.559093   3.465211   2.416289   2.563508   2.683332
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.160001   0.000000
    23  C    1.527735   1.087670   0.000000
    24  H    2.186178   1.759072   1.080924   0.000000
    25  O    2.846837   3.605667   2.982909   2.325439   0.000000
    26  C    1.545543   2.808140   2.537600   2.796691   2.390544
    27  H    2.143282   2.972991   2.655633   3.666463   4.935969
    28  N    2.544292   4.033237   3.842594   4.241025   3.571931
    29  C    2.588360   3.718077   3.257130   2.988713   1.304668
    30  O    3.658683   4.853582   4.455335   4.178381   2.202957
    31  H    3.783141   4.509476   3.898951   3.134313   0.960656
    32  H    2.149296   1.754566   1.085115   1.753205   3.803869
    33  Cl   5.488437   7.203541   6.892142   7.141513   5.745947
    34  H    8.549823   9.356563   9.450763   9.420877   7.821122
    35  H    7.384014   7.894355   7.991370   7.749539   6.096334
    36  O    6.656586   6.566388   6.989234   6.897539   5.961771
    37  H    6.286546   5.937530   6.474892   6.430100   5.808293
    38  H    2.155447   2.459932   2.613404   2.857851   2.805047
    39  H    2.664585   4.525836   4.142496   4.579064   3.872479
    40  H    2.853029   4.041983   4.064324   4.646485   4.375463
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471720   0.000000
    28  N    1.473820   3.912778   0.000000
    29  C    1.519625   4.702651   2.392107   0.000000
    30  O    2.392826   5.691510   2.633092   1.208824   0.000000
    31  H    3.224050   5.860637   4.242590   1.864886   2.282056
    32  H    3.475029   2.411788   4.657440   4.192667   5.390563
    33  Cl   4.477630   6.601182   3.187286   4.537491   3.866816
    34  H    7.041416  10.086382   6.227274   6.739115   5.758044
    35  H    5.844678   9.210579   5.528786   5.250018   4.335869
    36  O    5.228061   8.254344   5.137098   5.153536   4.753415
    37  H    4.968880   7.785798   5.035999   5.075513   4.902283
    38  H    1.088566   3.865698   2.065943   2.083954   2.868098
    39  H    2.059029   3.776390   1.010086   2.795123   2.995175
    40  H    2.047723   3.755487   1.008205   3.258270   3.556845
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.669145   0.000000
    33  Cl   5.994963   7.632664   0.000000
    34  H    7.775003  10.473809   4.901197   0.000000
    35  H    5.940246   9.061192   5.301089   2.451028   0.000000
    36  O    6.120475   8.058148   6.099663   4.022494   2.548347
    37  H    6.077194   7.521079   6.468970   4.908078   3.452561
    38  H    3.608895   3.649230   5.076995   6.919011   5.587137
    39  H    4.506723   4.795268   2.888960   6.712275   6.195409
    40  H    5.112485   4.822764   3.575370   6.409334   5.901199
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961299   0.000000
    38  H    4.539319   4.132297   0.000000
    39  H    6.061121   6.016420   2.907984   0.000000
    40  H    5.170756   4.970016   2.272630   1.613388   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.57D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.724151   -0.638850    0.650832
      2          6           0       -3.980990   -0.180570   -0.125402
      3          6           0       -3.644869    0.551537   -1.420094
      4          1           0       -2.984965    1.399255   -1.262285
      5          1           0       -4.556310    0.931363   -1.868769
      6          1           0       -3.177344   -0.112250   -2.143379
      7          6           0       -4.967329   -1.317246   -0.365316
      8          1           0       -5.202471   -1.840841    0.556198
      9          1           0       -4.588485   -2.039303   -1.079539
     10          1           0       -5.890402   -0.907993   -0.762363
     11          6           0       -1.790959   -1.483962   -0.181380
     12          8           0       -0.705987   -1.085090   -0.554940
     13          7           0       -1.942166    0.512836    1.143081
     14          1           0       -2.487357    1.359865    1.099104
     15          1           0       -1.716016    0.381613    2.118027
     16         29           0       -0.177047    0.801135    0.179799
     17          1           0        4.427970    0.378443    0.163344
     18          1           0        3.819334    1.353846   -2.028963
     19          1           0        3.707153   -0.259221   -2.730196
     20          6           0        4.186098    0.336085   -1.956010
     21          6           0        3.975668   -0.280737   -0.574897
     22          1           0        4.268138   -2.299433   -1.285482
     23          6           0        4.675905   -1.637617   -0.524724
     24          1           0        4.579767   -2.122246    0.436676
     25          8           0        3.031546   -1.242987    1.932530
     26          6           0        2.472962   -0.411163   -0.237897
     27          1           0        5.248075    0.362708   -2.175090
     28          7           0        1.632463    0.700256   -0.717954
     29          6           0        2.152203   -0.574217    1.238513
     30          8           0        1.136158   -0.139054    1.727942
     31          1           0        2.734483   -1.327129    2.842218
     32          1           0        5.733082   -1.508017   -0.732219
     33         17           0       -0.301593    3.082379    0.144432
     34          1           0       -4.461448    0.522775    0.551564
     35          1           0       -3.048445   -1.248359    1.486467
     36          8           0       -2.236425   -2.669939   -0.466429
     37          1           0       -1.601617   -3.149280   -1.006196
     38          1           0        2.089060   -1.314576   -0.708471
     39          1           0        2.076714    1.587975   -0.531217
     40          1           0        1.530877    0.642805   -1.719381
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5145938      0.1984298      0.1724471
 Leave Link  202 at Thu Aug  5 04:34:16 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2170.7362935575 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2735
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.62%
 GePol: Cavity surface area                          =    366.939 Ang**2
 GePol: Cavity volume                                =    400.166 Ang**3
 Leave Link  301 at Thu Aug  5 04:34:16 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.04D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   600   600   600   600   600 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 04:34:17 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 04:34:17 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26755.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999970    0.007602   -0.001126   -0.000280 Ang=   0.88 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.75650471337    
 Leave Link  401 at Thu Aug  5 04:34:23 2021, MaxMem=  4294967296 cpu:        87.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22440675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    837.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.23D-15 for   1948    503.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for    656.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.61D-11 for   2184   2154.
 E= -2905.10389572214    
 DIIS: error= 8.39D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10389572214     IErMin= 1 ErrMin= 8.39D-04
 ErrMax= 8.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-03 BMatP= 5.37D-03
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.39D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.468 Goal=   None    Shift=    0.000
 RMSDP=6.55D-04 MaxDP=1.39D-01              OVMax= 7.90D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.46D-04    CP:  9.97D-01
 E= -2905.10584665140     Delta-E=       -0.001950929257 Rises=F Damp=F
 DIIS: error= 1.89D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10584665140     IErMin= 2 ErrMin= 1.89D-04
 ErrMax= 1.89D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 5.37D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03
 Coeff-Com: -0.103D+00 0.110D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.102D+00 0.110D+01
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.22D-05 MaxDP=2.10D-02 DE=-1.95D-03 OVMax= 2.64D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.89D-05    CP:  9.95D-01  1.04D+00
 E= -2905.10591155870     Delta-E=       -0.000064907297 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10591155870     IErMin= 3 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-05 BMatP= 1.60D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com: -0.641D-01 0.516D+00 0.548D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.640D-01 0.515D+00 0.549D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.44D-05 MaxDP=9.35D-03 DE=-6.49D-05 OVMax= 1.30D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.17D-05    CP:  9.94D-01  1.04D+00  1.06D+00
 E= -2905.10592701984     Delta-E=       -0.000015461141 Rises=F Damp=F
 DIIS: error= 4.19D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10592701984     IErMin= 4 ErrMin= 4.19D-05
 ErrMax= 4.19D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-06 BMatP= 8.91D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-02-0.397D-01 0.200D+00 0.841D+00
 Coeff:     -0.199D-02-0.397D-01 0.200D+00 0.841D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.39D-05 MaxDP=3.42D-03 DE=-1.55D-05 OVMax= 5.33D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.83D-06    CP:  9.94D-01  1.03D+00  1.19D+00  1.01D+00
 E= -2905.10592905967     Delta-E=       -0.000002039837 Rises=F Damp=F
 DIIS: error= 2.95D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10592905967     IErMin= 5 ErrMin= 2.95D-05
 ErrMax= 2.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 7.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-02-0.533D-01 0.555D-01 0.385D+00 0.609D+00
 Coeff:      0.328D-02-0.533D-01 0.555D-01 0.385D+00 0.609D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.46D-06 MaxDP=9.14D-04 DE=-2.04D-06 OVMax= 1.84D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.46D-06    CP:  9.94D-01  1.03D+00  1.18D+00  9.75D-01  8.01D-01
 E= -2905.10592939827     Delta-E=       -0.000000338598 Rises=F Damp=F
 DIIS: error= 2.41D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10592939827     IErMin= 6 ErrMin= 2.41D-05
 ErrMax= 2.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 1.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-02-0.102D-01-0.144D-01-0.166D-01 0.183D+00 0.856D+00
 Coeff:      0.125D-02-0.102D-01-0.144D-01-0.166D-01 0.183D+00 0.856D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.04D-06 MaxDP=4.93D-04 DE=-3.39D-07 OVMax= 2.38D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  9.94D-01  1.03D+00  1.19D+00  9.88D-01  8.65D-01
                    CP:  1.16D+00
 E= -2905.10592956120     Delta-E=       -0.000000162925 Rises=F Damp=F
 DIIS: error= 2.22D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10592956120     IErMin= 7 ErrMin= 2.22D-05
 ErrMax= 2.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-03 0.850D-02-0.233D-01-0.114D+00-0.611D-01 0.508D+00
 Coeff-Com:  0.682D+00
 Coeff:     -0.133D-03 0.850D-02-0.233D-01-0.114D+00-0.611D-01 0.508D+00
 Coeff:      0.682D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.96D-04 DE=-1.63D-07 OVMax= 2.12D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.73D-07    CP:  9.94D-01  1.03D+00  1.19D+00  9.81D-01  9.26D-01
                    CP:  1.35D+00  1.19D+00
 E= -2905.10592967277     Delta-E=       -0.000000111577 Rises=F Damp=F
 DIIS: error= 1.92D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10592967277     IErMin= 8 ErrMin= 1.92D-05
 ErrMax= 1.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 1.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.642D-03 0.881D-02-0.324D-02-0.406D-01-0.113D+00-0.172D+00
 Coeff-Com:  0.245D+00 0.108D+01
 Coeff:     -0.642D-03 0.881D-02-0.324D-02-0.406D-01-0.113D+00-0.172D+00
 Coeff:      0.245D+00 0.108D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.84D-04 DE=-1.12D-07 OVMax= 3.04D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.82D-07    CP:  9.94D-01  1.03D+00  1.19D+00  9.72D-01  9.58D-01
                    CP:  1.50D+00  1.42D+00  1.92D+00
 E= -2905.10592980061     Delta-E=       -0.000000127837 Rises=F Damp=F
 DIIS: error= 1.58D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10592980061     IErMin= 9 ErrMin= 1.58D-05
 ErrMax= 1.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-08 BMatP= 6.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.560D-05-0.652D-02 0.219D-01 0.102D+00 0.301D-01-0.536D+00
 Coeff-Com: -0.605D+00 0.274D+00 0.172D+01
 Coeff:      0.560D-05-0.652D-02 0.219D-01 0.102D+00 0.301D-01-0.536D+00
 Coeff:     -0.605D+00 0.274D+00 0.172D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.70D-06 MaxDP=3.33D-04 DE=-1.28D-07 OVMax= 5.69D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.03D-07    CP:  9.94D-01  1.03D+00  1.20D+00  9.68D-01  9.99D-01
                    CP:  1.63D+00  1.82D+00  3.00D+00  2.31D+00
 E= -2905.10592997393     Delta-E=       -0.000000173320 Rises=F Damp=F
 DIIS: error= 9.32D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10592997393     IErMin=10 ErrMin= 9.32D-06
 ErrMax= 9.32D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 4.07D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.681D-03-0.120D-01 0.115D-01 0.789D-01 0.123D+00-0.513D-01
 Coeff-Com: -0.414D+00-0.945D+00 0.621D+00 0.159D+01
 Coeff:      0.681D-03-0.120D-01 0.115D-01 0.789D-01 0.123D+00-0.513D-01
 Coeff:     -0.414D+00-0.945D+00 0.621D+00 0.159D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.86D-06 MaxDP=3.19D-04 DE=-1.73D-07 OVMax= 6.89D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.79D-07    CP:  9.94D-01  1.03D+00  1.20D+00  9.63D-01  1.01D+00
                    CP:  1.76D+00  2.06D+00  3.00D+00  3.00D+00  2.48D+00
 E= -2905.10593007204     Delta-E=       -0.000000098106 Rises=F Damp=F
 DIIS: error= 1.86D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10593007204     IErMin=11 ErrMin= 1.86D-06
 ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-09 BMatP= 1.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-03-0.245D-02-0.460D-03 0.512D-02 0.286D-01 0.838D-01
 Coeff-Com: -0.196D-01-0.300D+00-0.160D+00 0.460D+00 0.905D+00
 Coeff:      0.209D-03-0.245D-02-0.460D-03 0.512D-02 0.286D-01 0.838D-01
 Coeff:     -0.196D-01-0.300D+00-0.160D+00 0.460D+00 0.905D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.01D-07 MaxDP=1.28D-04 DE=-9.81D-08 OVMax= 1.54D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.01D-07    CP:  9.94D-01  1.03D+00  1.20D+00  9.66D-01  1.01D+00
                    CP:  1.77D+00  2.11D+00  3.00D+00  3.00D+00  2.87D+00
                    CP:  1.19D+00
 E= -2905.10593007714     Delta-E=       -0.000000005100 Rises=F Damp=F
 DIIS: error= 7.21D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10593007714     IErMin=12 ErrMin= 7.21D-07
 ErrMax= 7.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-10 BMatP= 2.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-04 0.113D-02-0.202D-02-0.111D-01-0.102D-01 0.386D-01
 Coeff-Com:  0.587D-01 0.511D-01-0.164D+00-0.961D-01 0.351D+00 0.783D+00
 Coeff:     -0.364D-04 0.113D-02-0.202D-02-0.111D-01-0.102D-01 0.386D-01
 Coeff:      0.587D-01 0.511D-01-0.164D+00-0.961D-01 0.351D+00 0.783D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=3.25D-05 DE=-5.10D-09 OVMax= 2.83D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.12D-08    CP:  9.94D-01  1.03D+00  1.20D+00  9.65D-01  1.01D+00
                    CP:  1.79D+00  2.09D+00  3.00D+00  3.00D+00  2.93D+00
                    CP:  1.25D+00  1.09D+00
 E= -2905.10593007741     Delta-E=       -0.000000000276 Rises=F Damp=F
 DIIS: error= 5.86D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10593007741     IErMin=13 ErrMin= 5.86D-07
 ErrMax= 5.86D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.81D-11 BMatP= 4.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-04 0.571D-03-0.619D-03-0.407D-02-0.525D-02 0.378D-02
 Coeff-Com:  0.243D-01 0.361D-01-0.349D-01-0.718D-01 0.409D-01 0.258D+00
 Coeff-Com:  0.753D+00
 Coeff:     -0.290D-04 0.571D-03-0.619D-03-0.407D-02-0.525D-02 0.378D-02
 Coeff:      0.243D-01 0.361D-01-0.349D-01-0.718D-01 0.409D-01 0.258D+00
 Coeff:      0.753D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.60D-08 MaxDP=1.21D-05 DE=-2.76D-10 OVMax= 5.96D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.45D-08    CP:  9.94D-01  1.03D+00  1.20D+00  9.66D-01  1.01D+00
                    CP:  1.79D+00  2.10D+00  3.00D+00  3.00D+00  2.93D+00
                    CP:  1.25D+00  1.10D+00  1.25D+00
 E= -2905.10593007745     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 5.36D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.10593007745     IErMin=14 ErrMin= 5.36D-07
 ErrMax= 5.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-11 BMatP= 8.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.188D-05-0.165D-03 0.422D-03 0.209D-02 0.159D-02-0.111D-01
 Coeff-Com: -0.952D-02-0.470D-02 0.402D-01 0.472D-02-0.930D-01-0.157D+00
 Coeff-Com:  0.226D+00 0.100D+01
 Coeff:      0.188D-05-0.165D-03 0.422D-03 0.209D-02 0.159D-02-0.111D-01
 Coeff:     -0.952D-02-0.470D-02 0.402D-01 0.472D-02-0.930D-01-0.157D+00
 Coeff:      0.226D+00 0.100D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.66D-08 MaxDP=4.36D-06 DE=-3.82D-11 OVMax= 7.29D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.53D-08    CP:  9.94D-01  1.03D+00  1.20D+00  9.66D-01  1.00D+00
                    CP:  1.79D+00  2.10D+00  3.00D+00  3.00D+00  2.92D+00
                    CP:  1.25D+00  1.13D+00  1.40D+00  1.17D+00
 E= -2905.10593007752     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 4.68D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10593007752     IErMin=15 ErrMin= 4.68D-07
 ErrMax= 4.68D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 5.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-04-0.521D-03 0.630D-03 0.398D-02 0.472D-02-0.557D-02
 Coeff-Com: -0.244D-01-0.296D-01 0.392D-01 0.615D-01-0.615D-01-0.262D+00
 Coeff-Com: -0.548D+00 0.300D+00 0.152D+01
 Coeff:      0.243D-04-0.521D-03 0.630D-03 0.398D-02 0.472D-02-0.557D-02
 Coeff:     -0.244D-01-0.296D-01 0.392D-01 0.615D-01-0.615D-01-0.262D+00
 Coeff:     -0.548D+00 0.300D+00 0.152D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.28D-08 MaxDP=3.42D-06 DE=-7.37D-11 OVMax= 1.32D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.68D-08    CP:  9.94D-01  1.03D+00  1.20D+00  9.66D-01  1.00D+00
                    CP:  1.79D+00  2.10D+00  3.00D+00  3.00D+00  2.91D+00
                    CP:  1.25D+00  1.15D+00  1.50D+00  1.70D+00  2.31D+00
 E= -2905.10593007779     Delta-E=       -0.000000000265 Rises=F Damp=F
 DIIS: error= 3.46D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10593007779     IErMin=16 ErrMin= 3.46D-07
 ErrMax= 3.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-11 BMatP= 3.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.554D-05 0.278D-04-0.296D-03-0.119D-02-0.242D-03 0.115D-01
 Coeff-Com:  0.363D-02-0.581D-02-0.353D-01 0.170D-01 0.915D-01 0.963D-01
 Coeff-Com: -0.455D+00-0.110D+01 0.493D+00 0.188D+01
 Coeff:      0.554D-05 0.278D-04-0.296D-03-0.119D-02-0.242D-03 0.115D-01
 Coeff:      0.363D-02-0.581D-02-0.353D-01 0.170D-01 0.915D-01 0.963D-01
 Coeff:     -0.455D+00-0.110D+01 0.493D+00 0.188D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.19D-08 MaxDP=5.47D-06 DE=-2.65D-10 OVMax= 2.28D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.25D-08    CP:  9.94D-01  1.03D+00  1.20D+00  9.66D-01  1.00D+00
                    CP:  1.79D+00  2.10D+00  3.00D+00  3.00D+00  2.91D+00
                    CP:  1.25D+00  1.14D+00  1.62D+00  2.47D+00  3.00D+00
                    CP:  2.11D+00
 E= -2905.10593007783     Delta-E=       -0.000000000042 Rises=F Damp=F
 DIIS: error= 1.37D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.10593007783     IErMin=17 ErrMin= 1.37D-07
 ErrMax= 1.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-12 BMatP= 2.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.803D-05 0.237D-03-0.407D-03-0.224D-02-0.200D-02 0.699D-02
 Coeff-Com:  0.126D-01 0.856D-02-0.306D-01-0.184D-01 0.641D-01 0.150D+00
 Coeff-Com:  0.553D-01-0.580D+00-0.506D+00 0.823D+00 0.102D+01
 Coeff:     -0.803D-05 0.237D-03-0.407D-03-0.224D-02-0.200D-02 0.699D-02
 Coeff:      0.126D-01 0.856D-02-0.306D-01-0.184D-01 0.641D-01 0.150D+00
 Coeff:      0.553D-01-0.580D+00-0.506D+00 0.823D+00 0.102D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.79D-08 MaxDP=2.84D-06 DE=-4.18D-11 OVMax= 1.18D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.59D-09    CP:  9.94D-01  1.03D+00  1.20D+00  9.66D-01  1.00D+00
                    CP:  1.79D+00  2.11D+00  3.00D+00  3.00D+00  2.90D+00
                    CP:  1.25D+00  1.14D+00  1.67D+00  2.79D+00  3.00D+00
                    CP:  2.95D+00  1.55D+00
 E= -2905.10593007776     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 2.78D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2905.10593007783     IErMin=18 ErrMin= 2.78D-08
 ErrMax= 2.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-13 BMatP= 5.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.550D-06-0.143D-04 0.522D-04 0.278D-03 0.922D-04-0.171D-02
 Coeff-Com: -0.207D-02 0.131D-02 0.654D-02-0.117D-02-0.190D-01-0.242D-01
 Coeff-Com:  0.826D-01 0.215D+00-0.748D-01-0.342D+00-0.481D-01 0.121D+01
 Coeff:     -0.550D-06-0.143D-04 0.522D-04 0.278D-03 0.922D-04-0.171D-02
 Coeff:     -0.207D-02 0.131D-02 0.654D-02-0.117D-02-0.190D-01-0.242D-01
 Coeff:      0.826D-01 0.215D+00-0.748D-01-0.342D+00-0.481D-01 0.121D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.11D-09 MaxDP=2.07D-06 DE= 7.09D-11 OVMax= 2.15D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.08D-09    CP:  9.94D-01  1.03D+00  1.20D+00  9.66D-01  1.00D+00
                    CP:  1.79D+00  2.10D+00  3.00D+00  3.00D+00  2.91D+00
                    CP:  1.25D+00  1.14D+00  1.69D+00  2.84D+00  3.00D+00
                    CP:  3.00D+00  1.65D+00  1.14D+00
 E= -2905.10593007779     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2905.10593007783     IErMin=19 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 6.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-05-0.365D-04 0.676D-04 0.367D-03 0.289D-03-0.121D-02
 Coeff-Com: -0.221D-02-0.972D-03 0.515D-02 0.279D-02-0.119D-01-0.256D-01
 Coeff-Com:  0.455D-02 0.114D+00 0.538D-01-0.160D+00-0.139D+00 0.142D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.110D-05-0.365D-04 0.676D-04 0.367D-03 0.289D-03-0.121D-02
 Coeff:     -0.221D-02-0.972D-03 0.515D-02 0.279D-02-0.119D-01-0.256D-01
 Coeff:      0.455D-02 0.114D+00 0.538D-01-0.160D+00-0.139D+00 0.142D+00
 Coeff:      0.102D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.53D-09 MaxDP=3.55D-07 DE=-3.00D-11 OVMax= 4.72D-07

 Error on total polarization charges =  0.01680
 SCF Done:  E(UBHandHLYP) =  -2905.10593008     A.U. after   19 cycles
            NFock= 19  Conv=0.25D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900715220929D+03 PE=-1.121550228053D+04 EE= 3.238944835966D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Aug  5 04:43:33 2021, MaxMem=  4294967296 cpu:      8776.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.15082465D+03


 **** Warning!!: The largest beta MO coefficient is  0.15227631D+03

 Leave Link  801 at Thu Aug  5 04:43:34 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 04:43:35 2021, MaxMem=  4294967296 cpu:        20.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 04:43:35 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 04:58:09 2021, MaxMem=  4294967296 cpu:     13966.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.53D+02 2.81D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.24D+01 4.40D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.61D-01 1.95D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.45D-03 7.37D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.54D-05 7.23D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.98D-07 4.58D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.80D-09 5.34D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.95D-11 4.48D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.93D-13 3.92D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.14D-14 6.94D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 5.25D-16 1.40D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.63 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 06:20:07 2021, MaxMem=  4294967296 cpu:     78664.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu Aug  5 06:20:25 2021, MaxMem=  4294967296 cpu:       293.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 06:20:25 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 06:30:24 2021, MaxMem=  4294967296 cpu:      9582.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.96545698D-01-3.66880539D+00 3.55266029D-01
 Polarizability= 2.33648832D+02-3.74508750D+00 2.19730079D+02
                -7.46198085D+00-1.90326926D+00 1.96513450D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000006530   -0.000014855   -0.000013305
      2        6          -0.000001490    0.000006641   -0.000005910
      3        6           0.000020950    0.000000279   -0.000011017
      4        1          -0.000006994    0.000000510    0.000019851
      5        1           0.000000986    0.000002938   -0.000004264
      6        1           0.000005427   -0.000007708    0.000004750
      7        6          -0.000003988    0.000003077    0.000002698
      8        1          -0.000000266   -0.000000311   -0.000003751
      9        1           0.000001382   -0.000000129   -0.000003576
     10        1           0.000000956    0.000003738   -0.000006766
     11        6          -0.000016960    0.000010402   -0.000006065
     12        8           0.000011963    0.000028386    0.000017407
     13        7           0.000004611    0.000019134    0.000018132
     14        1           0.000001642    0.000012481   -0.000004309
     15        1           0.000003367    0.000002704    0.000016375
     16       29          -0.000002383   -0.000036077   -0.000054157
     17        1          -0.000000409   -0.000011329    0.000022239
     18        1          -0.000005747   -0.000018384    0.000012784
     19        1          -0.000003815   -0.000001814    0.000004794
     20        6          -0.000001617   -0.000006079    0.000003179
     21        6          -0.000005526    0.000003792    0.000002355
     22        1           0.000000854   -0.000002185   -0.000000235
     23        6           0.000000422    0.000007372    0.000008592
     24        1           0.000000539   -0.000006686   -0.000001818
     25        8           0.000008033   -0.000000132   -0.000000948
     26        6          -0.000005477   -0.000033322    0.000003450
     27        1          -0.000002713   -0.000002583    0.000004679
     28        7           0.000021645    0.000004158   -0.000054875
     29        6          -0.000005080    0.000032441    0.000029621
     30        8           0.000009624    0.000019275    0.000005465
     31        1          -0.000003107   -0.000000997    0.000002197
     32        1          -0.000000832   -0.000003999    0.000004533
     33       17          -0.000011539    0.000001669    0.000008954
     34        1           0.000002316    0.000002569   -0.000018025
     35        1           0.000007100   -0.000008750   -0.000012676
     36        8          -0.000002498    0.000016665   -0.000011801
     37        1          -0.000003901   -0.000006142    0.000009069
     38        1          -0.000006927    0.000018975   -0.000000711
     39        1          -0.000010231   -0.000024111    0.000013946
     40        1           0.000006211   -0.000011616   -0.000000860
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000054875 RMS     0.000013066
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Aug  5 06:30:25 2021, MaxMem=  4294967296 cpu:         3.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000061552 RMS     0.000014524
 Search for a local minimum.
 Step number  10 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14524D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.75D-06 DEPred=-1.50D-05 R= 5.84D-01
 TightC=F SS=  1.41D+00  RLast= 1.04D-01 DXNew= 7.1352D-01 3.1084D-01
 Trust test= 5.84D-01 RLast= 1.04D-01 DXMaxT set to 4.24D-01
 ITU=  1  1  0  0  0  0 -1  1  0  0
     Eigenvalues ---    0.00079   0.00148   0.00178   0.00213   0.00235
     Eigenvalues ---    0.00273   0.00306   0.00324   0.00361   0.00499
     Eigenvalues ---    0.00632   0.01029   0.01172   0.01952   0.02044
     Eigenvalues ---    0.02187   0.02719   0.03074   0.03312   0.03354
     Eigenvalues ---    0.03576   0.03753   0.03853   0.03926   0.04044
     Eigenvalues ---    0.04319   0.04385   0.04514   0.04527   0.04698
     Eigenvalues ---    0.04716   0.04766   0.04772   0.04838   0.04859
     Eigenvalues ---    0.04886   0.04896   0.05017   0.05042   0.05093
     Eigenvalues ---    0.05135   0.05235   0.05832   0.05845   0.05998
     Eigenvalues ---    0.06428   0.07352   0.08242   0.08332   0.09489
     Eigenvalues ---    0.10211   0.12684   0.12714   0.12978   0.13131
     Eigenvalues ---    0.13250   0.13803   0.14113   0.14357   0.14515
     Eigenvalues ---    0.15005   0.15271   0.15699   0.15951   0.16113
     Eigenvalues ---    0.16170   0.17067   0.18123   0.19148   0.19449
     Eigenvalues ---    0.19850   0.20353   0.20998   0.21111   0.24729
     Eigenvalues ---    0.25577   0.26435   0.27658   0.28802   0.30491
     Eigenvalues ---    0.31239   0.31494   0.31997   0.32089   0.34001
     Eigenvalues ---    0.34223   0.34832   0.34905   0.34912   0.34982
     Eigenvalues ---    0.35011   0.35246   0.35396   0.35540   0.35557
     Eigenvalues ---    0.35741   0.35993   0.36164   0.36207   0.36298
     Eigenvalues ---    0.36542   0.36583   0.41219   0.46825   0.47069
     Eigenvalues ---    0.47532   0.47596   0.48938   0.50017   0.54888
     Eigenvalues ---    0.55030   0.81133   0.81982   0.88451
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7
 RFO step:  Lambda=-2.04798241D-07.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  2.03D-04 SmlDif=  1.00D-05
 RMS Error=  0.7663747643D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.75791    0.17389    0.07411   -0.00591
 Iteration  1 RMS(Cart)=  0.00314390 RMS(Int)=  0.00000289
 Iteration  2 RMS(Cart)=  0.00000432 RMS(Int)=  0.00000173
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000173
 ITry= 1 IFail=0 DXMaxC= 1.12D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92279   0.00001   0.00000   0.00000   0.00000   2.92279
    R2        2.85195   0.00003   0.00005   0.00000   0.00006   2.85200
    R3        2.79027  -0.00001  -0.00004   0.00000  -0.00004   2.79023
    R4        2.04837  -0.00001  -0.00001  -0.00001  -0.00002   2.04835
    R5        2.88156  -0.00002  -0.00004  -0.00001  -0.00005   2.88151
    R6        2.87987   0.00000  -0.00001  -0.00001  -0.00002   2.87985
    R7        2.05608  -0.00001  -0.00001   0.00000  -0.00001   2.05607
    R8        2.05190   0.00001   0.00001   0.00000   0.00001   2.05191
    R9        2.04955   0.00000   0.00000   0.00000   0.00000   2.04955
   R10        2.05480  -0.00001  -0.00002  -0.00001  -0.00003   2.05477
   R11        2.05158   0.00000   0.00000   0.00000   0.00000   2.05158
   R12        2.04842   0.00000  -0.00001   0.00000   0.00000   2.04841
   R13        2.05033   0.00000   0.00001   0.00000   0.00001   2.05033
   R14        2.29569   0.00000  -0.00004   0.00001  -0.00003   2.29567
   R15        2.45390   0.00001   0.00004   0.00000   0.00004   2.45395
   R16        3.95376   0.00002   0.00034   0.00009   0.00043   3.95419
   R17        1.90537  -0.00001  -0.00002   0.00000  -0.00002   1.90535
   R18        1.90749   0.00002   0.00000   0.00002   0.00002   1.90751
   R19        3.83883   0.00002   0.00011  -0.00004   0.00007   3.83890
   R20        3.82195   0.00000   0.00004  -0.00003   0.00000   3.82195
   R21        4.31786   0.00000  -0.00012  -0.00003  -0.00014   4.31772
   R22        2.05633   0.00002   0.00000   0.00001   0.00002   2.05635
   R23        2.04900   0.00001   0.00000   0.00002   0.00002   2.04902
   R24        2.05550   0.00000  -0.00002   0.00001  -0.00001   2.05549
   R25        2.88592   0.00000  -0.00004   0.00002  -0.00002   2.88590
   R26        2.04972   0.00000   0.00000   0.00000   0.00000   2.04972
   R27        2.88700   0.00000   0.00000   0.00000   0.00000   2.88700
   R28        2.92065   0.00000   0.00015  -0.00002   0.00014   2.92079
   R29        2.05540   0.00000   0.00000   0.00000   0.00001   2.05540
   R30        2.04265  -0.00001   0.00001   0.00000   0.00000   2.04266
   R31        2.05057   0.00000   0.00000   0.00000   0.00000   2.05057
   R32        2.46546   0.00000   0.00003   0.00000   0.00002   2.46549
   R33        1.81538   0.00000  -0.00001   0.00001  -0.00001   1.81537
   R34        2.78512   0.00005  -0.00001   0.00005   0.00004   2.78516
   R35        2.87167   0.00003  -0.00004   0.00005   0.00001   2.87169
   R36        2.05709   0.00002   0.00000   0.00002   0.00002   2.05711
   R37        1.90879   0.00003   0.00002   0.00001   0.00003   1.90882
   R38        1.90523   0.00000   0.00001  -0.00001   0.00001   1.90524
   R39        2.28435   0.00000  -0.00001  -0.00002  -0.00003   2.28432
   R40        1.81659  -0.00001  -0.00002   0.00000  -0.00002   1.81658
    A1        1.97321   0.00003   0.00032  -0.00007   0.00025   1.97346
    A2        1.94611   0.00001   0.00011  -0.00002   0.00009   1.94620
    A3        1.88641  -0.00002  -0.00020   0.00002  -0.00018   1.88623
    A4        1.86830  -0.00001   0.00004  -0.00004   0.00000   1.86830
    A5        1.87048   0.00000  -0.00017   0.00008  -0.00009   1.87040
    A6        1.91774   0.00000  -0.00012   0.00003  -0.00009   1.91765
    A7        1.97062   0.00001   0.00010  -0.00003   0.00007   1.97069
    A8        1.96486  -0.00002  -0.00002  -0.00004  -0.00006   1.96480
    A9        1.81122   0.00000  -0.00001   0.00003   0.00002   1.81123
   A10        1.94669   0.00001   0.00007   0.00006   0.00013   1.94682
   A11        1.89152  -0.00001  -0.00011  -0.00003  -0.00014   1.89138
   A12        1.86953   0.00000  -0.00006   0.00001  -0.00005   1.86948
   A13        1.96644  -0.00003  -0.00011  -0.00006  -0.00018   1.96626
   A14        1.91149   0.00000   0.00002   0.00002   0.00004   1.91153
   A15        1.94600   0.00000   0.00003   0.00000   0.00003   1.94603
   A16        1.87281   0.00001   0.00002   0.00004   0.00006   1.87287
   A17        1.88805   0.00001   0.00001   0.00001   0.00001   1.88807
   A18        1.87543   0.00000   0.00004   0.00000   0.00004   1.87547
   A19        1.94580  -0.00001  -0.00004  -0.00002  -0.00006   1.94575
   A20        1.95451   0.00000   0.00002   0.00001   0.00003   1.95454
   A21        1.90382   0.00000   0.00001   0.00002   0.00002   1.90385
   A22        1.88990   0.00000   0.00003  -0.00001   0.00002   1.88992
   A23        1.88417   0.00000  -0.00001   0.00000  -0.00001   1.88416
   A24        1.88334   0.00000   0.00000   0.00000  -0.00001   1.88333
   A25        2.13880   0.00000   0.00005  -0.00002   0.00002   2.13882
   A26        2.00464   0.00001  -0.00002   0.00002  -0.00001   2.00463
   A27        2.13975  -0.00001  -0.00002   0.00001  -0.00002   2.13973
   A28        1.99743   0.00000   0.00002  -0.00003  -0.00002   1.99741
   A29        1.93301  -0.00002   0.00003  -0.00006  -0.00003   1.93297
   A30        1.91692  -0.00001  -0.00005   0.00005   0.00000   1.91692
   A31        1.99631   0.00002   0.00018  -0.00002   0.00015   1.99646
   A32        1.84677   0.00001   0.00005  -0.00005   0.00001   1.84677
   A33        1.90702   0.00000  -0.00016   0.00021   0.00005   1.90707
   A34        1.85645   0.00000  -0.00005  -0.00014  -0.00019   1.85626
   A35        1.38870  -0.00001  -0.00007  -0.00002  -0.00009   1.38861
   A36        1.59614   0.00006   0.00067   0.00018   0.00085   1.59699
   A37        2.64849   0.00002   0.00046   0.00038   0.00084   2.64933
   A38        1.67264   0.00002  -0.00021   0.00025   0.00006   1.67270
   A39        1.66262  -0.00004  -0.00013  -0.00018  -0.00032   1.66230
   A40        1.89324   0.00001   0.00001   0.00002   0.00003   1.89328
   A41        1.97508  -0.00001  -0.00001  -0.00001  -0.00002   1.97506
   A42        1.86978   0.00000  -0.00001   0.00000   0.00000   1.86978
   A43        1.94116   0.00000   0.00007  -0.00004   0.00004   1.94120
   A44        1.87631   0.00000  -0.00001   0.00000  -0.00001   1.87630
   A45        1.90444   0.00000  -0.00005   0.00002  -0.00003   1.90440
   A46        1.88767  -0.00001  -0.00005   0.00004  -0.00001   1.88767
   A47        1.90205   0.00001  -0.00004   0.00002  -0.00002   1.90203
   A48        1.88318   0.00000  -0.00003   0.00003   0.00000   1.88318
   A49        1.90210   0.00001   0.00007   0.00001   0.00008   1.90218
   A50        1.94470   0.00001   0.00022  -0.00009   0.00013   1.94483
   A51        1.94285  -0.00002  -0.00017  -0.00001  -0.00018   1.94267
   A52        1.92369   0.00000  -0.00003   0.00001  -0.00002   1.92367
   A53        1.96779  -0.00001  -0.00005  -0.00002  -0.00007   1.96772
   A54        1.91154   0.00000   0.00005   0.00000   0.00005   1.91159
   A55        1.89225   0.00000   0.00001   0.00001   0.00001   1.89226
   A56        1.87987   0.00000   0.00003   0.00000   0.00003   1.87990
   A57        1.88628   0.00000   0.00001   0.00000   0.00001   1.88629
   A58        1.91793   0.00001   0.00004   0.00000   0.00004   1.91797
   A59        2.00404   0.00000   0.00017  -0.00007   0.00011   2.00415
   A60        2.01100  -0.00004  -0.00044   0.00004  -0.00040   2.01061
   A61        1.89512   0.00001  -0.00003  -0.00004  -0.00006   1.89506
   A62        1.85147   0.00005   0.00024   0.00004   0.00028   1.85174
   A63        1.85867  -0.00001   0.00005   0.00001   0.00006   1.85874
   A64        1.83020  -0.00001   0.00002   0.00002   0.00004   1.83024
   A65        1.98587  -0.00001   0.00013   0.00014   0.00027   1.98615
   A66        1.84170  -0.00003  -0.00045  -0.00025  -0.00070   1.84100
   A67        1.93221   0.00002   0.00025   0.00015   0.00040   1.93260
   A68        1.93020   0.00002   0.00005  -0.00011  -0.00005   1.93014
   A69        1.91561  -0.00001   0.00005  -0.00001   0.00005   1.91566
   A70        1.85254   0.00000  -0.00007   0.00007   0.00000   1.85253
   A71        2.01480  -0.00001  -0.00021   0.00002  -0.00020   2.01460
   A72        2.13609   0.00000   0.00002   0.00003   0.00004   2.13614
   A73        2.13194   0.00001   0.00019  -0.00004   0.00015   2.13209
   A74        1.93064  -0.00001  -0.00009   0.00001  -0.00007   1.93057
   A75        2.98484   0.00005   0.00060   0.00016   0.00076   2.98560
   A76        3.26035   0.00005   0.00048   0.00049   0.00097   3.26131
    D1       -0.95711  -0.00001  -0.00025   0.00008  -0.00017  -0.95727
    D2        1.26639   0.00001  -0.00008   0.00010   0.00003   1.26642
    D3       -3.00138   0.00000  -0.00016   0.00011  -0.00005  -3.00143
    D4        1.14901   0.00000   0.00011  -0.00003   0.00008   1.14909
    D5       -2.91068   0.00001   0.00028  -0.00001   0.00027  -2.91041
    D6       -0.89526   0.00001   0.00019   0.00000   0.00019  -0.89507
    D7       -3.02458  -0.00001  -0.00010   0.00001  -0.00009  -3.02467
    D8       -0.80109   0.00000   0.00007   0.00003   0.00010  -0.80098
    D9        1.21433   0.00000  -0.00001   0.00004   0.00003   1.21436
   D10        1.91735   0.00001   0.00084  -0.00055   0.00028   1.91763
   D11       -1.22504   0.00000   0.00056  -0.00051   0.00006  -1.22498
   D12       -0.23246   0.00000   0.00046  -0.00046   0.00001  -0.23246
   D13        2.90834  -0.00001   0.00019  -0.00041  -0.00022   2.90812
   D14       -2.28913   0.00001   0.00067  -0.00052   0.00015  -2.28898
   D15        0.85167   0.00000   0.00040  -0.00047  -0.00007   0.85160
   D16        0.26313  -0.00002  -0.00130   0.00083  -0.00048   0.26265
   D17        2.29668  -0.00002  -0.00125   0.00076  -0.00049   2.29619
   D18       -1.90096  -0.00002  -0.00124   0.00061  -0.00063  -1.90159
   D19        2.42961   0.00001  -0.00081   0.00070  -0.00011   2.42951
   D20       -1.82002   0.00001  -0.00076   0.00064  -0.00012  -1.82014
   D21        0.26553   0.00001  -0.00075   0.00048  -0.00026   0.26527
   D22       -1.82805   0.00000  -0.00105   0.00080  -0.00026  -1.82831
   D23        0.20550   0.00000  -0.00100   0.00073  -0.00027   0.20523
   D24        2.29105   0.00000  -0.00099   0.00058  -0.00041   2.29063
   D25       -0.96285   0.00000   0.00000   0.00030   0.00030  -0.96255
   D26       -3.04581   0.00000   0.00003   0.00027   0.00030  -3.04551
   D27        1.16403   0.00000  -0.00005   0.00026   0.00021   1.16424
   D28        3.08731   0.00000  -0.00013   0.00033   0.00020   3.08751
   D29        1.00434   0.00000  -0.00009   0.00030   0.00021   1.00455
   D30       -1.06900   0.00000  -0.00018   0.00029   0.00011  -1.06889
   D31        1.03344   0.00000  -0.00003   0.00030   0.00027   1.03371
   D32       -1.04953   0.00000   0.00000   0.00028   0.00028  -1.04925
   D33       -3.12287   0.00000  -0.00008   0.00026   0.00018  -3.12269
   D34        0.90082   0.00000  -0.00002   0.00032   0.00030   0.90113
   D35       -1.21976   0.00000  -0.00004   0.00034   0.00030  -1.21946
   D36        2.97994  -0.00001  -0.00005   0.00032   0.00027   2.98022
   D37        3.13694   0.00001   0.00016   0.00030   0.00047   3.13741
   D38        1.01636   0.00001   0.00014   0.00032   0.00046   1.01682
   D39       -1.06712   0.00001   0.00013   0.00030   0.00044  -1.06669
   D40       -1.07917   0.00000   0.00004   0.00030   0.00034  -1.07883
   D41        3.08343   0.00000   0.00002   0.00032   0.00034   3.08377
   D42        0.99995   0.00000   0.00001   0.00030   0.00031   1.00026
   D43        0.08304  -0.00001   0.00006   0.00020   0.00027   0.08331
   D44       -3.05770   0.00001   0.00035   0.00016   0.00051  -3.05719
   D45        3.12799   0.00001   0.00046   0.00005   0.00051   3.12850
   D46       -0.01439   0.00000   0.00019   0.00010   0.00028  -0.01411
   D47        0.06362   0.00001  -0.00040   0.00008  -0.00033   0.06329
   D48        3.08645  -0.00004  -0.00088  -0.00041  -0.00129   3.08516
   D49       -1.38259   0.00001   0.00033  -0.00027   0.00007  -1.38253
   D50       -0.19149  -0.00002   0.00064  -0.00033   0.00031  -0.19118
   D51        2.45839   0.00000   0.00116   0.00001   0.00117   2.45956
   D52       -2.36940   0.00000   0.00060  -0.00040   0.00020  -2.36919
   D53        0.28048   0.00001   0.00112  -0.00006   0.00106   0.28155
   D54        1.92768  -0.00001   0.00065  -0.00038   0.00027   1.92795
   D55       -1.70563   0.00000   0.00117  -0.00003   0.00113  -1.70450
   D56       -1.23754   0.00000   0.00189  -0.00052   0.00137  -1.23617
   D57        2.92823   0.00002   0.00232  -0.00017   0.00215   2.93038
   D58        0.87588   0.00001   0.00246  -0.00029   0.00216   0.87804
   D59        2.84264  -0.00002   0.00163  -0.00080   0.00083   2.84347
   D60        0.72523   0.00000   0.00206  -0.00046   0.00161   0.72684
   D61       -1.32713   0.00000   0.00220  -0.00058   0.00162  -1.32551
   D62        0.82582   0.00000   0.00188  -0.00064   0.00124   0.82706
   D63       -1.29160   0.00001   0.00231  -0.00029   0.00202  -1.28958
   D64        2.93923   0.00001   0.00245  -0.00042   0.00203   2.94127
   D65       -1.07957   0.00003   0.00145  -0.00017   0.00127  -1.07830
   D66        3.08446   0.00002   0.00161   0.00005   0.00166   3.08612
   D67        1.08741   0.00003   0.00181   0.00004   0.00186   1.08926
   D68        2.54155   0.00000   0.00084  -0.00057   0.00027   2.54182
   D69        0.42239   0.00000   0.00100  -0.00034   0.00066   0.42304
   D70       -1.57466   0.00000   0.00120  -0.00035   0.00085  -1.57381
   D71       -0.95454   0.00001   0.00007   0.00045   0.00051  -0.95403
   D72       -3.02002   0.00000   0.00010   0.00040   0.00050  -3.01952
   D73        1.11247   0.00001   0.00013   0.00046   0.00059   1.11306
   D74       -3.09088   0.00000   0.00001   0.00045   0.00046  -3.09042
   D75        1.12683   0.00000   0.00004   0.00040   0.00044   1.12727
   D76       -1.02386   0.00000   0.00007   0.00046   0.00053  -1.02333
   D77        1.12533   0.00000   0.00001   0.00046   0.00047   1.12580
   D78       -0.94015   0.00000   0.00005   0.00041   0.00046  -0.93969
   D79       -3.09084   0.00000   0.00008   0.00047   0.00055  -3.09030
   D80       -3.09858   0.00000   0.00049  -0.00009   0.00040  -3.09818
   D81        1.06753   0.00000   0.00054  -0.00009   0.00045   1.06799
   D82       -1.03336   0.00000   0.00053  -0.00008   0.00045  -1.03291
   D83       -1.04215  -0.00001   0.00044  -0.00002   0.00042  -1.04172
   D84        3.12397   0.00000   0.00050  -0.00002   0.00048   3.12444
   D85        1.02307   0.00000   0.00049  -0.00001   0.00048   1.02354
   D86        1.10964   0.00001   0.00065  -0.00013   0.00052   1.11016
   D87       -1.00743   0.00001   0.00070  -0.00013   0.00057  -1.00686
   D88       -3.10833   0.00001   0.00070  -0.00012   0.00057  -3.10775
   D89        1.42226   0.00002   0.00184  -0.00018   0.00166   1.42392
   D90       -0.73719  -0.00001   0.00174  -0.00022   0.00152  -0.73567
   D91       -2.78316   0.00002   0.00200  -0.00023   0.00176  -2.78139
   D92       -0.64745   0.00002   0.00179  -0.00020   0.00159  -0.64586
   D93       -2.80689  -0.00001   0.00168  -0.00023   0.00145  -2.80544
   D94        1.43032   0.00002   0.00195  -0.00025   0.00169   1.43202
   D95       -2.77471   0.00001   0.00167  -0.00015   0.00153  -2.77318
   D96        1.34903  -0.00002   0.00157  -0.00018   0.00139   1.35042
   D97       -0.69694   0.00001   0.00183  -0.00020   0.00163  -0.69531
   D98       -3.10319   0.00000   0.00016  -0.00047  -0.00032  -3.10351
   D99        0.01036  -0.00001   0.00006  -0.00029  -0.00023   0.01013
   D100      -2.84051   0.00004   0.00151   0.00005   0.00156  -2.83895
   D101      -0.77138   0.00002   0.00106  -0.00025   0.00081  -0.77057
   D102       1.26677   0.00002   0.00105  -0.00024   0.00080   1.26757
   D103      -0.59846   0.00003   0.00125   0.00009   0.00134  -0.59712
   D104       1.47068   0.00001   0.00080  -0.00022   0.00059   1.47126
   D105      -2.77436   0.00001   0.00079  -0.00021   0.00058  -2.77378
   D106       1.34465   0.00003   0.00141   0.00013   0.00153   1.34618
   D107      -2.86940   0.00001   0.00095  -0.00018   0.00078  -2.86863
   D108      -0.83125   0.00001   0.00094  -0.00017   0.00077  -0.83048
   D109      -0.58938   0.00001  -0.00196   0.00053  -0.00143  -0.59081
   D110       2.58019   0.00002  -0.00186   0.00034  -0.00151   2.57867
   D111      -2.82733   0.00000  -0.00206   0.00056  -0.00151  -2.82883
   D112       0.34224   0.00001  -0.00196   0.00037  -0.00159   0.34065
   D113       1.49288   0.00000  -0.00223   0.00052  -0.00171   1.49117
   D114      -1.62074   0.00000  -0.00212   0.00033  -0.00179  -1.62254
         Item               Value     Threshold  Converged?
 Maximum Force            0.000062     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.011213     0.001800     NO 
 RMS     Displacement     0.003144     0.001200     NO 
 Predicted change in Energy=-5.892763D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 06:30:25 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.732048    0.536887    0.713084
      2          6           0        3.993200    0.160314   -0.099249
      3          6           0        3.664801   -0.415731   -1.472360
      4          1           0        2.997116   -1.270325   -1.418675
      5          1           0        4.577884   -0.749355   -1.953269
      6          1           0        3.209416    0.330440   -2.119010
      7          6           0        4.990010    1.308810   -0.197994
      8          1           0        5.219906    1.720910    0.779736
      9          1           0        4.623396    2.111368   -0.827672
     10          1           0        5.913947    0.940320   -0.631305
     11          6           0        1.813046    1.479690   -0.024674
     12          8           0        0.728828    1.135419   -0.450963
     13          7           0        1.937009   -0.657087    1.063032
     14          1           0        2.476389   -1.497978    0.926724
     15          1           0        1.702582   -0.636775    2.044633
     16         29           0        0.178830   -0.818210    0.058209
     17          1           0       -4.422342   -0.356815    0.060578
     18          1           0       -3.806189   -1.088342   -2.222471
     19          1           0       -3.676011    0.591460   -2.739877
     20          6           0       -4.165264   -0.081727   -2.039461
     21          6           0       -3.959861    0.376376   -0.597191
     22          1           0       -4.232204    2.463698   -1.081398
     23          6           0       -4.650049    1.725125   -0.400995
     24          1           0       -4.556500    2.099440    0.608727
     25          8           0       -3.026591    1.044966    2.007669
     26          6           0       -2.458587    0.456276   -0.238415
     27          1           0       -5.225821   -0.074577   -2.266774
     28          7           0       -1.622548   -0.600653   -0.835196
     29          6           0       -2.147605    0.449937    1.249042
     30          8           0       -1.139125   -0.046757    1.693433
     31          1           0       -2.736020    1.023781    2.923076
     32          1           0       -5.706805    1.628133   -0.627566
     33         17           0        0.285669   -3.081545   -0.235712
     34          1           0        4.461853   -0.620022    0.496774
     35          1           0        3.052583    1.043770    1.616001
     36          8           0        2.269769    2.686868   -0.167564
     37          1           0        1.643449    3.230326   -0.653832
     38          1           0       -2.065067    1.403891   -0.601957
     39          1           0       -2.074722   -1.500136   -0.752883
     40          1           0       -1.512861   -0.431414   -1.823027
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546673   0.000000
     3  C    2.560015   1.524830   0.000000
     4  H    2.807254   2.186275   1.085826   0.000000
     5  H    3.488692   2.146333   1.084574   1.748150   0.000000
     6  H    2.879455   2.173177   1.087337   1.760111   1.751037
     7  C    2.554275   1.523950   2.520759   3.480463   2.736217
     8  H    2.756046   2.170917   3.472106   4.326810   3.739481
     9  H    2.903466   2.175858   2.778624   3.798673   3.074536
    10  H    3.477733   2.140272   2.757699   3.743635   2.527381
    11  C    1.509214   2.549389   3.019505   3.302702   4.041343
    12  O    2.392935   3.425005   3.474084   3.445171   4.541424
    13  N    1.476525   2.499392   3.077617   2.767445   4.010088
    14  H    2.061960   2.470479   2.887765   2.413271   3.642949
    15  H    2.051903   3.237053   4.033411   3.751227   4.925775
    16  Cu   2.963794   3.941031   3.828397   3.213772   4.837609
    17  H    7.239459   8.432931   8.231358   7.620436   9.231129
    18  H    7.348973   8.179101   7.538619   6.853041   8.395241
    19  H    7.279364   8.122537   7.517217   7.052832   8.399007
    20  C    7.451987   8.389490   7.857677   7.286826   8.769025
    21  C    6.820868   7.971563   7.715493   7.196249   8.717759
    22  H    7.445373   8.598109   8.414669   8.143694   9.418149
    23  C    7.559659   8.788939   8.652619   8.275719   9.679223
    24  H    7.454891   8.795386   8.845722   8.516031   9.905374
    25  O    5.924190   7.382356   7.682380   7.306535   8.759947
    26  C    5.277740   6.460071   6.307052   5.842847   7.342084
    27  H    8.519456   9.473315   8.932561   8.352591   9.831899
    28  N    4.759588   5.714658   5.328812   4.704275   6.302187
    29  C    4.909769   6.293748   6.476070   6.045178   7.544886
    30  O    4.035803   5.440345   5.765075   5.318912   6.817351
    31  H    5.917845   7.427141   7.896997   7.548680   8.967494
    32  H    8.614082   9.824648   9.629022   9.207885  10.638833
    33  Cl   4.469680   4.926871   4.478214   3.468698   5.178052
    34  H    2.092237   1.088027   2.134131   2.497457   2.456197
    35  H    1.083942   2.146471   3.470292   3.816722   4.275691
    36  O    2.368894   3.059143   3.643450   4.213512   4.508189
    37  H    3.210626   3.905620   4.248479   4.761644   5.112465
    38  H    5.049094   6.204982   6.074538   5.783092   7.112757
    39  H    5.422505   6.324872   5.885211   5.120511   6.801600
    40  H    5.038722   5.799850   5.189547   4.605123   6.100428
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.796073   0.000000
     8  H    3.791860   1.085649   0.000000
     9  H    2.615071   1.083974   1.758421   0.000000
    10  H    3.146380   1.084991   1.755577   1.753692   0.000000
    11  C    2.767105   3.186273   3.508839   2.990299   4.180468
    12  O    3.095754   4.272205   4.693315   4.032623   5.191922
    13  N    3.566458   3.843924   4.063562   4.296019   4.608527
    14  H    3.627249   3.932091   4.231989   4.551365   4.493279
    15  H    4.532326   4.429656   4.419299   4.932907   5.232922
    16  Cu   3.904374   5.266622   5.690358   5.396422   6.038164
    17  H    7.966597   9.562088   9.889746   9.418402  10.440313
    18  H    7.158377   9.339056   9.918444   9.123678  10.056258
    19  H    6.918288   9.059562   9.633310   8.651404   9.825226
    20  C    7.386618   9.441591   9.963874   9.138853  10.228293
    21  C    7.329160   9.007163   9.379330   8.759887   9.889959
    22  H    7.810579   9.336134   9.662191   8.866237  10.269745
    23  C    8.165043   9.651179   9.940330   9.291287  10.595612
    24  H    8.418989   9.613102   9.785225   9.291602  10.607144
    25  O    7.511846   8.318681   8.364773   8.227920   9.322466
    26  C    5.973168   7.497336   7.848260   7.296645   8.395713
    27  H    8.446248  10.514600  11.028064  10.190998  11.304831
    28  N    5.085567   6.912163   7.403839   6.809326   7.695124
    29  C    6.328961   7.333289   7.491051   7.274582   8.292455
    30  O    5.795413   6.556017   6.663090   6.649821   7.491633
    31  H    7.826338   8.337497   8.269017   8.331383   9.352140
    32  H    9.132766  10.710198  11.017355  10.343433  11.641090
    33  Cl   4.872038   6.434863   6.959986   6.792101   6.928882
    34  H    3.051935   2.117084   2.476828   3.039860   2.411599
    35  H    3.805752   2.667292   2.419741   3.094957   3.639848
    36  O    3.200599   3.049538   3.245576   2.511275   4.067619
    37  H    3.606707   3.885805   4.138175   3.187847   4.845801
    38  H    5.592309   7.067272   7.421617   6.729562   7.992524
    39  H    5.756686   7.622894   8.120077   7.610081   8.354008
    40  H    4.792487   6.925059   7.532398   6.716406   7.645870
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214815   0.000000
    13  N    2.400893   2.639121   0.000000
    14  H    3.195573   3.447719   1.008269   0.000000
    15  H    2.962036   3.211988   1.009410   1.609400   0.000000
    16  Cu   2.820971   2.092467   2.031458   2.548564   2.510103
    17  H    6.500776   5.387299   6.444876   7.045917   6.444343
    18  H    6.557507   5.352544   6.630599   7.039603   6.982740
    19  H    6.187974   4.993758   6.893981   7.460679   7.302695
    20  C    6.499045   5.287429   6.869807   7.410504   7.170741
    21  C    5.905213   4.751982   6.212686   6.874651   6.330006
    22  H    6.215303   5.174322   7.238583   8.045660   7.389634
    23  C    6.478692   5.411337   7.155952   7.933306   7.205248
    24  H    6.430894   5.476036   7.068981   7.905951   6.980316
    25  O    5.267019   4.489569   5.331665   6.157743   5.019433
    26  C    4.397717   3.265888   4.717479   5.434210   4.870564
    27  H    7.549067   6.341853   7.920420   8.458636   8.179674
    28  N    4.097326   2.947973   4.034464   4.550916   4.399001
    29  C    4.285966   3.410832   4.236057   5.027880   4.078952
    30  O    3.741289   3.079809   3.198830   3.970620   2.923485
    31  H    5.439768   4.837538   5.303045   6.124858   4.819782
    32  H    7.545441   6.456882   8.155259   8.896799   8.195699
    33  Cl   4.814798   4.245646   3.208061   2.942481   3.631049
    34  H    3.420070   4.232642   2.587829   2.213082   3.163815
    35  H    2.101974   3.111363   2.107888   2.695846   2.197830
    36  O    1.298573   2.204951   3.578705   4.330484   4.032631
    37  H    1.867975   2.294847   4.259786   5.054582   4.715896
    38  H    3.921577   2.810823   4.799629   5.602011   5.036263
    39  H    4.952210   3.859688   4.483555   4.851153   4.779070
    40  H    4.236514   3.059851   4.503539   4.961128   5.033889
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.624249   0.000000
    18  H    4.599440   2.475296   0.000000
    19  H    4.967520   3.049391   1.762495   0.000000
    20  C    4.879937   2.133525   1.084297   1.087719   0.000000
    21  C    4.357218   1.088172   2.193296   2.172081   1.527152
    22  H    5.614878   3.048862   3.755066   2.562260   2.720580
    23  C    5.476997   2.144615   3.456222   2.775665   2.486826
    24  H    5.589195   2.520249   4.329042   3.776561   3.453036
    25  O    4.188860   2.775657   4.801339   4.813170   4.352617
    26  C    2.944192   2.146357   2.852780   2.785266   2.538890
    27  H    5.930328   2.478266   1.745003   1.751954   1.084667
    28  N    2.022490   2.949698   2.632615   3.043953   2.860934
    29  C    2.904924   2.690302   4.143502   4.274053   3.894595
    30  O    2.237432   3.679927   4.851024   5.147557   4.805543
    31  H    4.482939   3.597725   5.664184   5.756694   5.281256
    32  H    6.410583   2.462398   3.679035   3.108162   2.700633
    33  Cl   2.284839   5.447689   4.966224   5.954554   5.662440
    34  H    4.309977   8.898791   8.716315   8.841291   9.008296
    35  H    3.761933   7.762441   8.143864   8.028215   8.168627
    36  O    4.087611   7.355297   7.442588   6.808804   7.251121
    37  H    4.363801   7.083205   7.128119   6.293794   6.828676
    38  H    3.226240   3.015922   3.445112   2.797478   2.946915
    39  H    2.490259   2.735000   2.308082   3.299552   2.835055
    40  H    2.559390   3.466788   2.418773   2.562441   2.684095
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159987   0.000000
    23  C    1.527736   1.087673   0.000000
    24  H    2.186131   1.759084   1.080927   0.000000
    25  O    2.846630   3.606749   2.983269   2.325849   0.000000
    26  C    1.545616   2.808217   2.537502   2.796226   2.390414
    27  H    2.143250   2.972411   2.655479   3.666449   4.935671
    28  N    2.544458   4.032514   3.842335   4.240695   3.572294
    29  C    2.588100   3.719105   3.257446   2.988919   1.304680
    30  O    3.658217   4.854813   4.455646   4.178660   2.202983
    31  H    3.782750   4.510848   3.899339   3.134869   0.960651
    32  H    2.149332   1.754588   1.085115   1.753213   3.803695
    33  Cl   5.487478   7.202506   6.891496   7.141589   5.747341
    34  H    8.550722   9.358771   9.451586   9.420122   7.818682
    35  H    7.383631   7.896853   7.991437   7.747721   6.091779
    36  O    6.658171   6.569669   6.990230   6.895335   5.956417
    37  H    6.288508   5.940862   6.475931   6.427467   5.802471
    38  H    2.155471   2.459581   2.612606   2.856008   2.804194
    39  H    2.664449   4.524890   4.142275   4.579318   3.873532
    40  H    2.853596   4.040609   4.063839   4.645685   4.375536
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471833   0.000000
    28  N    1.473841   3.912767   0.000000
    29  C    1.519631   4.702285   2.392379   0.000000
    30  O    2.392918   5.690790   2.633337   1.208809   0.000000
    31  H    3.223982   5.860038   4.243020   1.864918   2.282136
    32  H    3.474997   2.411963   4.657441   4.192578   5.390361
    33  Cl   4.477402   6.598757   3.186770   4.538357   3.868020
    34  H    7.042117  10.088892   6.228520   6.737630   5.756004
    35  H    5.844400   9.211874   5.528955   5.246833   4.331935
    36  O    5.228566   8.259305   5.138448   5.150129   4.749376
    37  H    4.969369   7.791716   5.037463   5.071843   4.898127
    38  H    1.088575   3.866244   2.066016   2.083997   2.868896
    39  H    2.059023   3.775382   1.010102   2.795675   2.995348
    40  H    2.047776   3.756370   1.008208   3.258418   3.557124
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.668819   0.000000
    33  Cl   5.996854   7.631800   0.000000
    34  H    7.771641  10.474729   4.902667   0.000000
    35  H    5.934371   9.061013   5.301215   2.450901   0.000000
    36  O    6.113577   8.059668   6.100482   4.022698   2.548269
    37  H    6.069832   7.522895   6.469784   4.908409   3.452366
    38  H    3.608396   3.648725   5.077326   6.921281   5.589219
    39  H    4.507787   4.795185   2.887866   6.712902   6.194540
    40  H    5.112652   4.822865   3.574559   6.412040   5.903080
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961290   0.000000
    38  H    4.541534   4.134205   0.000000
    39  H    6.062029   6.017630   2.907962   0.000000
    40  H    5.174217   4.973696   2.272507   1.613401   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.82D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.724173   -0.638893    0.649449
      2          6           0       -3.981612   -0.179531   -0.125167
      3          6           0       -3.646610    0.554412   -1.419079
      4          1           0       -2.986372    1.401729   -1.260469
      5          1           0       -4.558385    0.935110   -1.866332
      6          1           0       -3.179849   -0.108342   -2.143781
      7          6           0       -4.968187   -1.315867   -0.365649
      8          1           0       -5.202770   -1.840358    0.555499
      9          1           0       -4.589872   -2.037230   -1.080850
     10          1           0       -5.891493   -0.906146   -0.761680
     11          6           0       -1.791474   -1.483056   -0.184330
     12          8           0       -0.706618   -1.083883   -0.557860
     13          7           0       -1.941796    0.512000    1.142862
     14          1           0       -2.486864    1.359163    1.100158
     15          1           0       -1.715310    0.379498    2.117570
     16         29           0       -0.176765    0.801265    0.179630
     17          1           0        4.427836    0.375546    0.170446
     18          1           0        3.824584    1.362855   -2.017795
     19          1           0        3.712359   -0.246375   -2.727846
     20          6           0        4.190324    0.344385   -1.949589
     21          6           0        3.976779   -0.279572   -0.572175
     22          1           0        4.270094   -2.294540   -1.292878
     23          6           0        4.676288   -1.637023   -0.527561
     24          1           0        4.577471   -2.126729    0.430994
     25          8           0        3.027548   -1.252798    1.928843
     26          6           0        2.473299   -0.411304   -0.238822
     27          1           0        5.252742    0.371247   -2.166500
     28          7           0        1.633627    0.701791   -0.716502
     29          6           0        2.150027   -0.579975    1.236415
     30          8           0        1.133907   -0.145458    1.726225
     31          1           0        2.729278   -1.340142    2.837831
     32          1           0        5.734050   -1.506840   -0.731683
     33         17           0       -0.299608    3.082600    0.149438
     34          1           0       -4.461501    0.522943    0.553097
     35          1           0       -3.048000   -1.249480    1.484465
     36          8           0       -2.237156   -2.668697   -0.470537
     37          1           0       -1.602445   -3.147523   -1.010858
     38          1           0        2.090520   -1.313069   -0.713476
     39          1           0        2.077766    1.588830   -0.526215
     40          1           0        1.533467    0.647643   -1.718259
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5147172      0.1984390      0.1723842
 Leave Link  202 at Thu Aug  5 06:30:25 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2170.6820888748 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2735
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     182
 GePol: Fraction of low-weight points (<1% of avg)   =       6.65%
 GePol: Cavity surface area                          =    366.980 Ang**2
 GePol: Cavity volume                                =    400.215 Ang**3
 Leave Link  301 at Thu Aug  5 06:30:25 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.04D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   600   600   600   600   600 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 06:30:26 2021, MaxMem=  4294967296 cpu:        14.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 06:30:26 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26755.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.001119    0.000124    0.000131 Ang=  -0.13 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Thu Aug  5 06:30:27 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22440675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   2721.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.46D-15 for   2295    853.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2721.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.45D-11 for   1664   1616.
 E= -2905.10590237446    
 DIIS: error= 1.09D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10590237446     IErMin= 1 ErrMin= 1.09D-04
 ErrMax= 1.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-05 BMatP= 7.92D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.468 Goal=   None    Shift=    0.000
 RMSDP=7.65D-05 MaxDP=6.99D-03              OVMax= 8.22D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.65D-05    CP:  1.00D+00
 E= -2905.10593054048     Delta-E=       -0.000028166026 Rises=F Damp=F
 DIIS: error= 2.06D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10593054048     IErMin= 2 ErrMin= 2.06D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 7.92D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.967D-01 0.110D+01
 Coeff:     -0.967D-01 0.110D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=3.22D-03 DE=-2.82D-05 OVMax= 2.69D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.69D-06    CP:  1.00D+00  1.08D+00
 E= -2905.10593136294     Delta-E=       -0.000000822456 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10593136294     IErMin= 3 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 1.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.571D-01 0.502D+00 0.555D+00
 Coeff:     -0.571D-01 0.502D+00 0.555D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.01D-06 MaxDP=6.24D-04 DE=-8.22D-07 OVMax= 1.50D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.15D-06    CP:  1.00D+00  1.08D+00  9.99D-01
 E= -2905.10593153394     Delta-E=       -0.000000171003 Rises=F Damp=F
 DIIS: error= 4.82D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10593153394     IErMin= 4 ErrMin= 4.82D-06
 ErrMax= 4.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-07 BMatP= 1.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.861D-03-0.501D-01 0.219D+00 0.832D+00
 Coeff:     -0.861D-03-0.501D-01 0.219D+00 0.832D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.63D-06 MaxDP=3.55D-04 DE=-1.71D-07 OVMax= 5.38D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.15D-07    CP:  1.00D+00  1.08D+00  1.14D+00  9.65D-01
 E= -2905.10593155952     Delta-E=       -0.000000025580 Rises=F Damp=F
 DIIS: error= 2.56D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10593155952     IErMin= 5 ErrMin= 2.56D-06
 ErrMax= 2.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-09 BMatP= 1.07D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.271D-02-0.489D-01 0.608D-01 0.345D+00 0.641D+00
 Coeff:      0.271D-02-0.489D-01 0.608D-01 0.345D+00 0.641D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.72D-07 MaxDP=8.50D-05 DE=-2.56D-08 OVMax= 2.04D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  1.00D+00  1.08D+00  1.13D+00  9.91D-01  8.26D-01
 E= -2905.10593156299     Delta-E=       -0.000000003469 Rises=F Damp=F
 DIIS: error= 2.33D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10593156299     IErMin= 6 ErrMin= 2.33D-06
 ErrMax= 2.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 9.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.477D-03-0.395D-03-0.200D-01-0.641D-01 0.877D-01 0.996D+00
 Coeff:      0.477D-03-0.395D-03-0.200D-01-0.641D-01 0.877D-01 0.996D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.81D-07 MaxDP=3.04D-05 DE=-3.47D-09 OVMax= 2.89D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  1.00D+00  1.08D+00  1.14D+00  9.98D-01  9.20D-01
                    CP:  1.18D+00
 E= -2905.10593156505     Delta-E=       -0.000000002055 Rises=F Damp=F
 DIIS: error= 2.11D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10593156505     IErMin= 7 ErrMin= 2.11D-06
 ErrMax= 2.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.59D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-03 0.117D-01-0.222D-01-0.107D+00-0.123D+00 0.378D+00
 Coeff-Com:  0.863D+00
 Coeff:     -0.455D-03 0.117D-01-0.222D-01-0.107D+00-0.123D+00 0.378D+00
 Coeff:      0.863D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.77D-05 DE=-2.06D-09 OVMax= 2.72D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.97D-08    CP:  1.00D+00  1.08D+00  1.14D+00  9.95D-01  9.59D-01
                    CP:  1.38D+00  1.21D+00
 E= -2905.10593156664     Delta-E=       -0.000000001589 Rises=F Damp=F
 DIIS: error= 1.87D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10593156664     IErMin= 8 ErrMin= 1.87D-06
 ErrMax= 1.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-10 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.510D-03 0.660D-02-0.928D-03-0.207D-01-0.114D+00-0.352D+00
 Coeff-Com:  0.403D+00 0.108D+01
 Coeff:     -0.510D-03 0.660D-02-0.928D-03-0.207D-01-0.114D+00-0.352D+00
 Coeff:      0.403D+00 0.108D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.63D-05 DE=-1.59D-09 OVMax= 3.78D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.18D-08    CP:  1.00D+00  1.08D+00  1.14D+00  9.89D-01  9.92D-01
                    CP:  1.45D+00  1.59D+00  1.94D+00
 E= -2905.10593156847     Delta-E=       -0.000000001828 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10593156847     IErMin= 9 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-10 BMatP= 7.59D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-03-0.984D-02 0.270D-01 0.118D+00 0.633D-01-0.741D+00
 Coeff-Com: -0.728D+00 0.806D+00 0.146D+01
 Coeff:      0.201D-03-0.984D-02 0.270D-01 0.118D+00 0.633D-01-0.741D+00
 Coeff:     -0.728D+00 0.806D+00 0.146D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=3.51D-05 DE=-1.83D-09 OVMax= 7.10D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.40D-08    CP:  1.00D+00  1.08D+00  1.15D+00  9.84D-01  1.01D+00
                    CP:  1.55D+00  2.16D+00  3.00D+00  2.34D+00
 E= -2905.10593157074     Delta-E=       -0.000000002273 Rises=F Damp=F
 DIIS: error= 9.37D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10593157074     IErMin=10 ErrMin= 9.37D-07
 ErrMax= 9.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 5.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.579D-03-0.112D-01 0.140D-01 0.758D-01 0.134D+00-0.446D-01
 Coeff-Com: -0.674D+00-0.644D+00 0.764D+00 0.139D+01
 Coeff:      0.579D-03-0.112D-01 0.140D-01 0.758D-01 0.134D+00-0.446D-01
 Coeff:     -0.674D+00-0.644D+00 0.764D+00 0.139D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.00D-07 MaxDP=4.10D-05 DE=-2.27D-09 OVMax= 7.69D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.12D-08    CP:  1.00D+00  1.08D+00  1.15D+00  9.85D-01  1.01D+00
                    CP:  1.61D+00  2.62D+00  3.00D+00  3.00D+00  2.54D+00
 E= -2905.10593157190     Delta-E=       -0.000000001162 Rises=F Damp=F
 DIIS: error= 2.89D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10593157190     IErMin=11 ErrMin= 2.89D-07
 ErrMax= 2.89D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 2.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03-0.791D-03-0.224D-02-0.626D-02 0.190D-01 0.154D+00
 Coeff-Com: -0.257D-01-0.311D+00-0.172D+00 0.380D+00 0.964D+00
 Coeff:      0.111D-03-0.791D-03-0.224D-02-0.626D-02 0.190D-01 0.154D+00
 Coeff:     -0.257D-01-0.311D+00-0.172D+00 0.380D+00 0.964D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=6.33D-08 MaxDP=1.70D-05 DE=-1.16D-09 OVMax= 2.13D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.06D-08    CP:  1.00D+00  1.08D+00  1.15D+00  9.88D-01  1.02D+00
                    CP:  1.60D+00  2.66D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.30D+00
 E= -2905.10593157209     Delta-E=       -0.000000000189 Rises=F Damp=F
 DIIS: error= 1.44D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.10593157209     IErMin=12 ErrMin= 1.44D-07
 ErrMax= 1.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-12 BMatP= 3.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.417D-04 0.136D-02-0.299D-02-0.137D-01-0.117D-01 0.680D-01
 Coeff-Com:  0.845D-01-0.290D-01-0.176D+00-0.501D-01 0.382D+00 0.748D+00
 Coeff:     -0.417D-04 0.136D-02-0.299D-02-0.137D-01-0.117D-01 0.680D-01
 Coeff:      0.845D-01-0.290D-01-0.176D+00-0.501D-01 0.382D+00 0.748D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.85D-08 MaxDP=3.83D-06 DE=-1.89D-10 OVMax= 4.02D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  1.08D+00  1.15D+00  9.90D-01  1.01D+00
                    CP:  1.62D+00  2.64D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.35D+00  9.82D-01
 E= -2905.10593157212     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.10593157212     IErMin=13 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-12 BMatP= 8.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.266D-04 0.378D-03-0.159D-03-0.135D-02-0.470D-02-0.156D-01
 Coeff-Com:  0.208D-01 0.381D-01 0.118D-01-0.772D-01-0.966D-01 0.117D+00
 Coeff-Com:  0.101D+01
 Coeff:     -0.266D-04 0.378D-03-0.159D-03-0.135D-02-0.470D-02-0.156D-01
 Coeff:      0.208D-01 0.381D-01 0.118D-01-0.772D-01-0.966D-01 0.117D+00
 Coeff:      0.101D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.92D-09 MaxDP=1.66D-06 DE=-3.27D-11 OVMax= 1.52D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.86D-09    CP:  1.00D+00  1.08D+00  1.15D+00  9.91D-01  1.01D+00
                    CP:  1.62D+00  2.64D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.37D+00  1.04D+00  1.38D+00
 E= -2905.10593157203     Delta-E=        0.000000000095 Rises=F Damp=F
 DIIS: error= 1.23D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2905.10593157212     IErMin=14 ErrMin= 1.23D-07
 ErrMax= 1.23D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-12 BMatP= 3.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-04-0.104D-02 0.239D-02 0.109D-01 0.880D-02-0.577D-01
 Coeff-Com: -0.663D-01 0.321D-01 0.145D+00 0.264D-01-0.330D+00-0.589D+00
 Coeff-Com:  0.188D+00 0.163D+01
 Coeff:      0.287D-04-0.104D-02 0.239D-02 0.109D-01 0.880D-02-0.577D-01
 Coeff:     -0.663D-01 0.321D-01 0.145D+00 0.264D-01-0.330D+00-0.589D+00
 Coeff:      0.188D+00 0.163D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=9.98D-09 MaxDP=1.23D-06 DE= 9.55D-11 OVMax= 2.45D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.08D-09    CP:  1.00D+00  1.08D+00  1.15D+00  9.91D-01  1.01D+00
                    CP:  1.62D+00  2.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.38D+00  1.14D+00  1.75D+00  2.16D+00
 E= -2905.10593157222     Delta-E=       -0.000000000191 Rises=F Damp=F
 DIIS: error= 8.85D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.10593157222     IErMin=15 ErrMin= 8.85D-08
 ErrMax= 8.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 2.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.483D-04-0.111D-02 0.176D-02 0.872D-02 0.110D-01-0.191D-01
 Coeff-Com: -0.708D-01-0.162D-01 0.770D-01 0.108D+00-0.114D+00-0.517D+00
 Coeff-Com: -0.100D+01 0.109D+01 0.145D+01
 Coeff:      0.483D-04-0.111D-02 0.176D-02 0.872D-02 0.110D-01-0.191D-01
 Coeff:     -0.708D-01-0.162D-01 0.770D-01 0.108D+00-0.114D+00-0.517D+00
 Coeff:     -0.100D+01 0.109D+01 0.145D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=1.53D-06 DE=-1.91D-10 OVMax= 3.51D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.92D-09    CP:  1.00D+00  1.08D+00  1.15D+00  9.91D-01  1.01D+00
                    CP:  1.62D+00  2.64D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.22D+00  2.24D+00  3.00D+00  2.14D+00
 E= -2905.10593157219     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 3.96D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2905.10593157222     IErMin=16 ErrMin= 3.96D-08
 ErrMax= 3.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-13 BMatP= 1.73D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.532D-05 0.526D-04-0.422D-03-0.165D-02 0.176D-03 0.193D-01
 Coeff-Com:  0.417D-02-0.244D-01-0.347D-01 0.292D-01 0.111D+00 0.737D-01
 Coeff-Com: -0.493D+00-0.334D+00 0.571D+00 0.108D+01
 Coeff:      0.532D-05 0.526D-04-0.422D-03-0.165D-02 0.176D-03 0.193D-01
 Coeff:      0.417D-02-0.244D-01-0.347D-01 0.292D-01 0.111D+00 0.737D-01
 Coeff:     -0.493D+00-0.334D+00 0.571D+00 0.108D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.56D-09 MaxDP=1.27D-06 DE= 3.18D-11 OVMax= 1.96D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.47D-09    CP:  1.00D+00  1.08D+00  1.15D+00  9.91D-01  1.01D+00
                    CP:  1.61D+00  2.64D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.25D+00  2.39D+00  3.00D+00  2.89D+00
                    CP:  1.66D+00
 E= -2905.10593157210     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 1.03D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2905.10593157222     IErMin=17 ErrMin= 1.03D-08
 ErrMax= 1.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-14 BMatP= 4.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.786D-05 0.254D-03-0.546D-03-0.249D-02-0.218D-02 0.114D-01
 Coeff-Com:  0.166D-01-0.725D-02-0.283D-01-0.114D-01 0.672D-01 0.138D+00
 Coeff-Com:  0.196D-01-0.365D+00-0.880D-01 0.443D+00 0.809D+00
 Coeff:     -0.786D-05 0.254D-03-0.546D-03-0.249D-02-0.218D-02 0.114D-01
 Coeff:      0.166D-01-0.725D-02-0.283D-01-0.114D-01 0.672D-01 0.138D+00
 Coeff:      0.196D-01-0.365D+00-0.880D-01 0.443D+00 0.809D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.36D-09 MaxDP=2.66D-07 DE= 8.55D-11 OVMax= 4.92D-07

 Error on total polarization charges =  0.01680
 SCF Done:  E(UBHandHLYP) =  -2905.10593157     A.U. after   17 cycles
            NFock= 17  Conv=0.24D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900714915892D+03 PE=-1.121539292277D+04 EE= 3.238889986432D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Aug  5 06:38:31 2021, MaxMem=  4294967296 cpu:      7704.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.15566070D+03


 **** Warning!!: The largest beta MO coefficient is  0.15729051D+03

 Leave Link  801 at Thu Aug  5 06:38:31 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 06:38:33 2021, MaxMem=  4294967296 cpu:        20.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 06:38:33 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 06:53:06 2021, MaxMem=  4294967296 cpu:     13962.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.53D+02 2.81D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.24D+01 4.39D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.61D-01 1.95D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.45D-03 7.38D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.55D-05 7.24D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 5.99D-07 4.59D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.81D-09 5.36D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.95D-11 4.47D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.91D-13 3.91D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.12D-14 7.34D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.70D-16 1.40D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.63 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 08:15:05 2021, MaxMem=  4294967296 cpu:     78633.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu Aug  5 08:15:23 2021, MaxMem=  4294967296 cpu:       294.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 08:15:23 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 08:25:24 2021, MaxMem=  4294967296 cpu:      9601.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.97461102D-01-3.66778990D+00 3.48608006D-01
 Polarizability= 2.33657105D+02-3.71631843D+00 2.19777132D+02
                -7.49441244D+00-1.89646008D+00 1.96461907D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000409    0.000001670   -0.000003220
      2        6           0.000000646    0.000003178   -0.000004567
      3        6          -0.000000328   -0.000000145   -0.000002971
      4        1          -0.000001735    0.000002900    0.000000358
      5        1          -0.000000329    0.000002013   -0.000003525
      6        1          -0.000001451    0.000000795   -0.000002482
      7        6          -0.000000951    0.000003035   -0.000004417
      8        1           0.000000222    0.000003676   -0.000005626
      9        1          -0.000001725    0.000002372   -0.000005519
     10        1          -0.000000624    0.000003309   -0.000005826
     11        6          -0.000001923   -0.000000824   -0.000003362
     12        8          -0.000000603    0.000004501    0.000001539
     13        7           0.000002246    0.000003884   -0.000001123
     14        1           0.000002850    0.000003546   -0.000000126
     15        1           0.000003045    0.000001675   -0.000000065
     16       29          -0.000001089   -0.000004916   -0.000002762
     17        1           0.000001540   -0.000006100    0.000006586
     18        1          -0.000001580   -0.000002299    0.000005587
     19        1          -0.000006643   -0.000006032    0.000001314
     20        6          -0.000002718   -0.000005636    0.000003880
     21        6          -0.000000758    0.000001535    0.000003512
     22        1          -0.000002605   -0.000002828    0.000001890
     23        6          -0.000001068   -0.000001268    0.000003177
     24        1          -0.000000106   -0.000002795    0.000002054
     25        8           0.000002221    0.000002692    0.000000615
     26        6           0.000006797   -0.000002314    0.000004834
     27        1          -0.000001665   -0.000004406    0.000005011
     28        7           0.000002949   -0.000008545   -0.000008156
     29        6          -0.000004021    0.000001430    0.000008191
     30        8           0.000005923    0.000008246    0.000001106
     31        1           0.000000501   -0.000002416    0.000004941
     32        1          -0.000000972   -0.000003761    0.000004340
     33       17           0.000002628   -0.000001167    0.000000849
     34        1           0.000001252    0.000003401   -0.000003908
     35        1           0.000001675    0.000003111   -0.000003697
     36        8          -0.000000623    0.000002210   -0.000003829
     37        1          -0.000001849    0.000000451   -0.000003455
     38        1          -0.000000873    0.000005076   -0.000004840
     39        1          -0.000001396   -0.000007354    0.000011087
     40        1           0.000002732   -0.000001899    0.000002604
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000011087 RMS     0.000003623
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Aug  5 08:25:24 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000013493 RMS     0.000002811
 Search for a local minimum.
 Step number  11 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28107D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.49D-06 DEPred=-5.89D-07 R= 2.54D+00
 TightC=F SS=  1.41D+00  RLast= 1.01D-02 DXNew= 7.1352D-01 3.0370D-02
 Trust test= 2.54D+00 RLast= 1.01D-02 DXMaxT set to 4.24D-01
 ITU=  1  1  1  0  0  0  0 -1  1  0  0
     Eigenvalues ---    0.00079   0.00149   0.00180   0.00215   0.00235
     Eigenvalues ---    0.00271   0.00306   0.00329   0.00363   0.00495
     Eigenvalues ---    0.00630   0.01025   0.01186   0.01951   0.02039
     Eigenvalues ---    0.02200   0.02722   0.03076   0.03309   0.03356
     Eigenvalues ---    0.03575   0.03754   0.03852   0.03928   0.04049
     Eigenvalues ---    0.04325   0.04387   0.04515   0.04526   0.04698
     Eigenvalues ---    0.04717   0.04766   0.04772   0.04839   0.04861
     Eigenvalues ---    0.04886   0.04898   0.05019   0.05043   0.05094
     Eigenvalues ---    0.05138   0.05239   0.05833   0.05845   0.05999
     Eigenvalues ---    0.06425   0.07354   0.08265   0.08332   0.09495
     Eigenvalues ---    0.10220   0.12685   0.12715   0.12978   0.13130
     Eigenvalues ---    0.13250   0.13803   0.14123   0.14353   0.14523
     Eigenvalues ---    0.15016   0.15270   0.15696   0.15945   0.16115
     Eigenvalues ---    0.16170   0.17064   0.18139   0.19153   0.19450
     Eigenvalues ---    0.19849   0.20366   0.20999   0.21117   0.24729
     Eigenvalues ---    0.25578   0.26435   0.27668   0.28812   0.30496
     Eigenvalues ---    0.31251   0.31495   0.31998   0.32103   0.34002
     Eigenvalues ---    0.34217   0.34833   0.34906   0.34914   0.34982
     Eigenvalues ---    0.35013   0.35246   0.35395   0.35542   0.35555
     Eigenvalues ---    0.35740   0.35986   0.36165   0.36208   0.36302
     Eigenvalues ---    0.36541   0.36583   0.41201   0.46834   0.47069
     Eigenvalues ---    0.47536   0.47599   0.48935   0.50014   0.54890
     Eigenvalues ---    0.55036   0.81084   0.81953   0.88455
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-6.40062925D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.03D-04 SmlDif=  1.00D-05
 RMS Error=  0.1689962759D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.78865    0.13997    0.05674    0.01417    0.00048
 Iteration  1 RMS(Cart)=  0.00063016 RMS(Int)=  0.00000034
 Iteration  2 RMS(Cart)=  0.00000021 RMS(Int)=  0.00000032
 ITry= 1 IFail=0 DXMaxC= 3.00D-03 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92279   0.00000   0.00000   0.00000   0.00000   2.92279
    R2        2.85200   0.00000   0.00000   0.00000   0.00000   2.85200
    R3        2.79023   0.00000   0.00000   0.00001   0.00000   2.79023
    R4        2.04835   0.00000   0.00000   0.00000   0.00000   2.04835
    R5        2.88151   0.00000   0.00000   0.00000   0.00000   2.88151
    R6        2.87985   0.00000   0.00000  -0.00001  -0.00001   2.87984
    R7        2.05607   0.00000   0.00000   0.00000   0.00000   2.05607
    R8        2.05191   0.00000   0.00000   0.00000   0.00000   2.05191
    R9        2.04955   0.00000   0.00000   0.00000   0.00000   2.04955
   R10        2.05477   0.00000   0.00000   0.00000   0.00000   2.05477
   R11        2.05158   0.00000   0.00000   0.00000   0.00000   2.05158
   R12        2.04841   0.00000   0.00000   0.00000   0.00000   2.04841
   R13        2.05033   0.00000   0.00000   0.00000   0.00000   2.05034
   R14        2.29567   0.00000  -0.00001  -0.00001  -0.00002   2.29565
   R15        2.45395   0.00000   0.00001   0.00002   0.00002   2.45397
   R16        3.95419   0.00000   0.00012   0.00023   0.00034   3.95453
   R17        1.90535   0.00000   0.00000   0.00000   0.00000   1.90535
   R18        1.90751   0.00000   0.00000   0.00001   0.00000   1.90751
   R19        3.83890   0.00000   0.00000  -0.00006  -0.00006   3.83884
   R20        3.82195   0.00000  -0.00001  -0.00005  -0.00006   3.82189
   R21        4.31772   0.00000  -0.00002   0.00003   0.00001   4.31773
   R22        2.05635   0.00000   0.00000   0.00000   0.00000   2.05635
   R23        2.04902   0.00000  -0.00001   0.00000   0.00000   2.04902
   R24        2.05549   0.00000   0.00000   0.00000   0.00000   2.05549
   R25        2.88590   0.00000   0.00000   0.00001   0.00000   2.88590
   R26        2.04972   0.00000   0.00000   0.00000   0.00000   2.04973
   R27        2.88700   0.00000   0.00000   0.00000   0.00000   2.88700
   R28        2.92079   0.00001   0.00002  -0.00003   0.00000   2.92079
   R29        2.05540   0.00000   0.00000   0.00000   0.00000   2.05540
   R30        2.04266   0.00000   0.00000   0.00000   0.00000   2.04266
   R31        2.05057   0.00000   0.00000   0.00000   0.00000   2.05057
   R32        2.46549   0.00000   0.00000  -0.00001  -0.00001   2.46548
   R33        1.81537   0.00000   0.00000   0.00001   0.00000   1.81537
   R34        2.78516   0.00001  -0.00001   0.00003   0.00002   2.78517
   R35        2.87169   0.00001  -0.00002   0.00003   0.00002   2.87171
   R36        2.05711   0.00001   0.00000   0.00002   0.00001   2.05712
   R37        1.90882   0.00001   0.00000   0.00001   0.00001   1.90883
   R38        1.90524   0.00000   0.00000   0.00000   0.00000   1.90524
   R39        2.28432   0.00000   0.00000   0.00000   0.00001   2.28433
   R40        1.81658   0.00000   0.00000   0.00000   0.00000   1.81657
    A1        1.97346   0.00000   0.00002  -0.00005  -0.00003   1.97343
    A2        1.94620   0.00000   0.00000  -0.00001   0.00000   1.94620
    A3        1.88623   0.00000  -0.00001   0.00002   0.00001   1.88624
    A4        1.86830   0.00000   0.00001   0.00002   0.00003   1.86833
    A5        1.87040   0.00000  -0.00001   0.00002   0.00001   1.87041
    A6        1.91765   0.00000  -0.00001   0.00000  -0.00001   1.91764
    A7        1.97069   0.00000   0.00001  -0.00003  -0.00002   1.97067
    A8        1.96480   0.00000   0.00000  -0.00001   0.00000   1.96480
    A9        1.81123   0.00000   0.00000   0.00001   0.00001   1.81125
   A10        1.94682   0.00000  -0.00001   0.00003   0.00002   1.94684
   A11        1.89138   0.00000   0.00000   0.00000   0.00000   1.89138
   A12        1.86948   0.00000   0.00000   0.00000   0.00000   1.86947
   A13        1.96626   0.00000   0.00001  -0.00003  -0.00002   1.96624
   A14        1.91153   0.00000   0.00000   0.00002   0.00001   1.91155
   A15        1.94603   0.00000   0.00000  -0.00001  -0.00001   1.94602
   A16        1.87287   0.00000  -0.00001   0.00004   0.00003   1.87290
   A17        1.88807   0.00000   0.00000   0.00000   0.00000   1.88806
   A18        1.87547   0.00000   0.00000   0.00000   0.00000   1.87547
   A19        1.94575   0.00000   0.00000  -0.00001  -0.00001   1.94574
   A20        1.95454   0.00000   0.00000   0.00000   0.00000   1.95454
   A21        1.90385   0.00000   0.00000   0.00001   0.00001   1.90385
   A22        1.88992   0.00000   0.00000   0.00000   0.00000   1.88992
   A23        1.88416   0.00000   0.00000   0.00000   0.00000   1.88416
   A24        1.88333   0.00000   0.00000   0.00000   0.00000   1.88333
   A25        2.13882   0.00000   0.00001   0.00002   0.00003   2.13885
   A26        2.00463   0.00000  -0.00001  -0.00003  -0.00004   2.00459
   A27        2.13973   0.00000   0.00000   0.00001   0.00001   2.13975
   A28        1.99741   0.00000  -0.00002  -0.00005  -0.00007   1.99734
   A29        1.93297   0.00000   0.00001  -0.00003  -0.00002   1.93295
   A30        1.91692   0.00000  -0.00001   0.00001   0.00000   1.91692
   A31        1.99646   0.00000   0.00001   0.00004   0.00006   1.99652
   A32        1.84677   0.00000   0.00002  -0.00003  -0.00001   1.84676
   A33        1.90707   0.00000  -0.00006   0.00004  -0.00002   1.90705
   A34        1.85626   0.00000   0.00003  -0.00003   0.00000   1.85626
   A35        1.38861   0.00000  -0.00001  -0.00001  -0.00002   1.38859
   A36        1.59699   0.00001   0.00006   0.00012   0.00018   1.59716
   A37        2.64933   0.00000  -0.00021  -0.00037  -0.00057   2.64876
   A38        1.67270   0.00000  -0.00006   0.00008   0.00002   1.67271
   A39        1.66230   0.00000   0.00002  -0.00006  -0.00003   1.66227
   A40        1.89328   0.00000   0.00000   0.00000   0.00000   1.89328
   A41        1.97506   0.00000   0.00001  -0.00002  -0.00001   1.97505
   A42        1.86978   0.00000   0.00000   0.00000   0.00000   1.86978
   A43        1.94120   0.00001   0.00001   0.00003   0.00004   1.94124
   A44        1.87630   0.00000   0.00000  -0.00001  -0.00002   1.87628
   A45        1.90440   0.00000  -0.00001   0.00000  -0.00001   1.90439
   A46        1.88767   0.00000  -0.00001  -0.00002  -0.00003   1.88764
   A47        1.90203   0.00000   0.00000   0.00001   0.00001   1.90204
   A48        1.88318   0.00000  -0.00001  -0.00001  -0.00002   1.88316
   A49        1.90218   0.00000   0.00000   0.00001   0.00001   1.90219
   A50        1.94483   0.00001   0.00003   0.00002   0.00005   1.94488
   A51        1.94267   0.00000   0.00000  -0.00002  -0.00001   1.94266
   A52        1.92367   0.00000   0.00000   0.00001   0.00000   1.92367
   A53        1.96772   0.00000   0.00000  -0.00001   0.00000   1.96772
   A54        1.91159   0.00000   0.00000   0.00000   0.00000   1.91160
   A55        1.89226   0.00000   0.00000   0.00000   0.00000   1.89227
   A56        1.87990   0.00000   0.00000   0.00000   0.00000   1.87990
   A57        1.88629   0.00000   0.00000  -0.00001   0.00000   1.88628
   A58        1.91797   0.00000   0.00000   0.00001   0.00001   1.91798
   A59        2.00415   0.00000   0.00001   0.00001   0.00002   2.00417
   A60        2.01061  -0.00001  -0.00005   0.00002  -0.00003   2.01058
   A61        1.89506   0.00000   0.00001   0.00001   0.00002   1.89507
   A62        1.85174   0.00001   0.00000  -0.00005  -0.00004   1.85170
   A63        1.85874   0.00000   0.00001  -0.00002  -0.00001   1.85872
   A64        1.83024   0.00000   0.00001   0.00003   0.00005   1.83029
   A65        1.98615   0.00001  -0.00002  -0.00005  -0.00007   1.98608
   A66        1.84100  -0.00001   0.00000  -0.00001  -0.00001   1.84099
   A67        1.93260   0.00000   0.00000   0.00002   0.00002   1.93262
   A68        1.93014   0.00000   0.00002  -0.00002   0.00000   1.93014
   A69        1.91566  -0.00001   0.00001   0.00001   0.00002   1.91568
   A70        1.85253   0.00000  -0.00002   0.00005   0.00004   1.85257
   A71        2.01460   0.00000  -0.00002   0.00006   0.00004   2.01464
   A72        2.13614   0.00000  -0.00001   0.00001   0.00001   2.13614
   A73        2.13209   0.00000   0.00003  -0.00007  -0.00004   2.13205
   A74        1.93057   0.00000  -0.00001   0.00001  -0.00001   1.93056
   A75        2.98560   0.00001   0.00004   0.00011   0.00016   2.98576
   A76        3.26131   0.00000  -0.00001   0.00023   0.00022   3.26153
    D1       -0.95727   0.00000  -0.00003   0.00022   0.00019  -0.95709
    D2        1.26642   0.00000  -0.00003   0.00022   0.00019   1.26661
    D3       -3.00143   0.00000  -0.00003   0.00022   0.00019  -3.00124
    D4        1.14909   0.00000   0.00000   0.00020   0.00020   1.14928
    D5       -2.91041   0.00000   0.00000   0.00020   0.00020  -2.91021
    D6       -0.89507   0.00000  -0.00001   0.00020   0.00020  -0.89487
    D7       -3.02467   0.00000  -0.00002   0.00021   0.00019  -3.02449
    D8       -0.80098   0.00000  -0.00002   0.00021   0.00019  -0.80079
    D9        1.21436   0.00000  -0.00002   0.00021   0.00019   1.21455
   D10        1.91763   0.00000   0.00004  -0.00009  -0.00005   1.91758
   D11       -1.22498   0.00000   0.00002  -0.00007  -0.00005  -1.22503
   D12       -0.23246   0.00000   0.00001  -0.00006  -0.00004  -0.23250
   D13        2.90812   0.00000   0.00000  -0.00004  -0.00004   2.90808
   D14       -2.28898   0.00000   0.00002  -0.00008  -0.00005  -2.28903
   D15        0.85160   0.00000   0.00001  -0.00006  -0.00005   0.85155
   D16        0.26265   0.00000  -0.00011   0.00003  -0.00008   0.26257
   D17        2.29619   0.00000  -0.00008  -0.00002  -0.00010   2.29609
   D18       -1.90159   0.00000  -0.00004  -0.00002  -0.00007  -1.90166
   D19        2.42951   0.00000  -0.00007  -0.00003  -0.00010   2.42941
   D20       -1.82014   0.00000  -0.00005  -0.00008  -0.00013  -1.82026
   D21        0.26527   0.00000  -0.00001  -0.00008  -0.00009   0.26518
   D22       -1.82831   0.00000  -0.00009   0.00001  -0.00008  -1.82839
   D23        0.20523   0.00000  -0.00007  -0.00004  -0.00011   0.20512
   D24        2.29063   0.00000  -0.00003  -0.00005  -0.00007   2.29056
   D25       -0.96255   0.00000  -0.00008   0.00025   0.00017  -0.96238
   D26       -3.04551   0.00000  -0.00007   0.00021   0.00014  -3.04537
   D27        1.16424   0.00000  -0.00007   0.00021   0.00014   1.16438
   D28        3.08751   0.00000  -0.00008   0.00026   0.00018   3.08769
   D29        1.00455   0.00000  -0.00008   0.00023   0.00015   1.00470
   D30       -1.06889   0.00000  -0.00008   0.00023   0.00015  -1.06874
   D31        1.03371   0.00000  -0.00007   0.00025   0.00017   1.03389
   D32       -1.04925   0.00000  -0.00007   0.00021   0.00014  -1.04910
   D33       -3.12269   0.00000  -0.00007   0.00021   0.00014  -3.12254
   D34        0.90113   0.00000  -0.00005   0.00016   0.00010   0.90123
   D35       -1.21946   0.00000  -0.00005   0.00016   0.00011  -1.21935
   D36        2.98022   0.00000  -0.00005   0.00015   0.00010   2.98032
   D37        3.13741   0.00000  -0.00004   0.00013   0.00009   3.13749
   D38        1.01682   0.00000  -0.00004   0.00013   0.00009   1.01691
   D39       -1.06669   0.00000  -0.00004   0.00012   0.00008  -1.06661
   D40       -1.07883   0.00000  -0.00005   0.00015   0.00010  -1.07873
   D41        3.08377   0.00000  -0.00005   0.00015   0.00010   3.08387
   D42        1.00026   0.00000  -0.00005   0.00014   0.00009   1.00035
   D43        0.08331   0.00000  -0.00001   0.00017   0.00016   0.08347
   D44       -3.05719   0.00000   0.00001   0.00015   0.00016  -3.05703
   D45        3.12850   0.00000   0.00002  -0.00003  -0.00001   3.12849
   D46       -0.01411   0.00000   0.00000  -0.00001  -0.00001  -0.01411
   D47        0.06329   0.00000   0.00000  -0.00016  -0.00017   0.06312
   D48        3.08516   0.00000   0.00001  -0.00040  -0.00039   3.08478
   D49       -1.38253   0.00000   0.00007  -0.00047  -0.00040  -1.38293
   D50       -0.19118   0.00000   0.00001   0.00013   0.00014  -0.19104
   D51        2.45956   0.00000  -0.00019  -0.00026  -0.00045   2.45912
   D52       -2.36919   0.00000   0.00003   0.00012   0.00015  -2.36905
   D53        0.28155   0.00000  -0.00016  -0.00027  -0.00044   0.28111
   D54        1.92795   0.00000   0.00002   0.00015   0.00017   1.92812
   D55       -1.70450   0.00000  -0.00017  -0.00024  -0.00042  -1.70491
   D56       -1.23617   0.00000   0.00042   0.00037   0.00080  -1.23537
   D57        2.93038   0.00000   0.00044   0.00053   0.00097   2.93135
   D58        0.87804   0.00000   0.00046   0.00040   0.00086   0.87890
   D59        2.84347   0.00000   0.00045   0.00027   0.00071   2.84418
   D60        0.72684   0.00000   0.00046   0.00042   0.00088   0.72772
   D61       -1.32551   0.00000   0.00048   0.00030   0.00078  -1.32473
   D62        0.82706   0.00000   0.00044   0.00036   0.00080   0.82786
   D63       -1.28958   0.00000   0.00046   0.00051   0.00097  -1.28860
   D64        2.94127   0.00000   0.00048   0.00039   0.00087   2.94213
   D65       -1.07830   0.00001   0.00044   0.00028   0.00072  -1.07757
   D66        3.08612   0.00000   0.00043   0.00034   0.00077   3.08689
   D67        1.08926   0.00000   0.00045   0.00027   0.00072   1.08998
   D68        2.54182   0.00000   0.00063   0.00064   0.00128   2.54309
   D69        0.42304   0.00000   0.00062   0.00070   0.00132   0.42437
   D70       -1.57381   0.00000   0.00064   0.00063   0.00127  -1.57254
   D71       -0.95403   0.00000  -0.00010   0.00002  -0.00007  -0.95410
   D72       -3.01952   0.00000  -0.00008   0.00001  -0.00007  -3.01959
   D73        1.11306   0.00000  -0.00010   0.00001  -0.00009   1.11297
   D74       -3.09042   0.00000  -0.00010   0.00001  -0.00009  -3.09051
   D75        1.12727   0.00000  -0.00009   0.00000  -0.00009   1.12718
   D76       -1.02333   0.00000  -0.00011   0.00000  -0.00011  -1.02344
   D77        1.12580   0.00000  -0.00010   0.00002  -0.00009   1.12571
   D78       -0.93969   0.00000  -0.00009   0.00000  -0.00008  -0.93978
   D79       -3.09030   0.00000  -0.00011   0.00000  -0.00010  -3.09040
   D80       -3.09818   0.00000   0.00001   0.00007   0.00007  -3.09811
   D81        1.06799   0.00000   0.00001   0.00006   0.00007   1.06806
   D82       -1.03291   0.00000   0.00000   0.00007   0.00007  -1.03284
   D83       -1.04172   0.00000  -0.00002   0.00006   0.00004  -1.04168
   D84        3.12444   0.00000  -0.00001   0.00006   0.00004   3.12448
   D85        1.02354   0.00000  -0.00002   0.00006   0.00005   1.02359
   D86        1.11016   0.00000   0.00002   0.00008   0.00010   1.11027
   D87       -1.00686   0.00000   0.00002   0.00008   0.00010  -1.00676
   D88       -3.10775   0.00000   0.00002   0.00009   0.00011  -3.10765
   D89        1.42392   0.00000   0.00012  -0.00014  -0.00002   1.42389
   D90       -0.73567   0.00000   0.00014  -0.00010   0.00004  -0.73563
   D91       -2.78139   0.00000   0.00014  -0.00015  -0.00001  -2.78141
   D92       -0.64586   0.00000   0.00012  -0.00012   0.00000  -0.64586
   D93       -2.80544   0.00000   0.00015  -0.00008   0.00007  -2.80538
   D94        1.43202   0.00000   0.00015  -0.00014   0.00001   1.43203
   D95       -2.77318   0.00000   0.00011  -0.00014  -0.00004  -2.77322
   D96        1.35042   0.00000   0.00013  -0.00010   0.00003   1.35045
   D97       -0.69531   0.00000   0.00013  -0.00016  -0.00002  -0.69533
   D98       -3.10351   0.00000   0.00010  -0.00030  -0.00020  -3.10370
   D99        0.01013   0.00000   0.00006  -0.00020  -0.00014   0.00998
   D100      -2.83895   0.00001   0.00013  -0.00032  -0.00019  -2.83914
   D101      -0.77057   0.00000   0.00013  -0.00038  -0.00024  -0.77081
   D102       1.26757   0.00001   0.00013  -0.00032  -0.00019   1.26738
   D103      -0.59712   0.00000   0.00009  -0.00034  -0.00025  -0.59737
   D104       1.47126   0.00000   0.00009  -0.00039  -0.00030   1.47096
   D105      -2.77378   0.00000   0.00008  -0.00033  -0.00024  -2.77403
   D106       1.34618   0.00001   0.00011  -0.00033  -0.00022   1.34596
   D107      -2.86863   0.00000   0.00011  -0.00038  -0.00027  -2.86890
   D108      -0.83048   0.00000   0.00011  -0.00032  -0.00021  -0.83070
   D109      -0.59081   0.00000  -0.00051   0.00085   0.00034  -0.59047
   D110       2.57867   0.00001  -0.00046   0.00075   0.00029   2.57897
   D111      -2.82883   0.00000  -0.00049   0.00087   0.00037  -2.82846
   D112       0.34065   0.00000  -0.00045   0.00077   0.00032   0.34097
   D113       1.49117   0.00000  -0.00051   0.00089   0.00038   1.49155
   D114      -1.62254   0.00000  -0.00047   0.00080   0.00033  -1.62221
         Item               Value     Threshold  Converged?
 Maximum Force            0.000013     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.003000     0.001800     NO 
 RMS     Displacement     0.000630     0.001200     YES
 Predicted change in Energy=-2.913842D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Aug  5 08:25:24 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.731805    0.536711    0.713096
      2          6           0        3.993090    0.160405   -0.099156
      3          6           0        3.664879   -0.415211   -1.472490
      4          1           0        2.997051   -1.269714   -1.419148
      5          1           0        4.578003   -0.748820   -1.953332
      6          1           0        3.209711    0.331210   -2.119005
      7          6           0        4.989899    1.308942   -0.197377
      8          1           0        5.219705    1.720659    0.780536
      9          1           0        4.623330    2.111741   -0.826774
     10          1           0        5.913878    0.940629   -0.630750
     11          6           0        1.812814    1.479533   -0.024654
     12          8           0        0.728714    1.135240   -0.451197
     13          7           0        1.936866   -0.657412    1.062771
     14          1           0        2.476355   -1.498210    0.926316
     15          1           0        1.702410   -0.637327    2.044370
     16         29           0        0.178762   -0.818618    0.057891
     17          1           0       -4.422348   -0.356238    0.061164
     18          1           0       -3.806957   -1.088949   -2.221699
     19          1           0       -3.676570    0.590578   -2.739939
     20          6           0       -4.165745   -0.082168   -2.039046
     21          6           0       -3.959814    0.376533   -0.597040
     22          1           0       -4.231699    2.463711   -1.082142
     23          6           0       -4.649543    1.725578   -0.401262
     24          1           0       -4.555566    2.100336    0.608258
     25          8           0       -3.026010    1.045521    2.007414
     26          6           0       -2.458439    0.456143   -0.238630
     27          1           0       -5.226372   -0.074882   -2.266033
     28          7           0       -1.622816   -0.601308   -0.835094
     29          6           0       -2.147170    0.450302    1.248779
     30          8           0       -1.138587   -0.046258    1.693100
     31          1           0       -2.735324    1.024482    2.922791
     32          1           0       -5.706400    1.628793   -0.627452
     33         17           0        0.286393   -3.081754   -0.237300
     34          1           0        4.461663   -0.620116    0.496688
     35          1           0        3.052172    1.043485    1.616132
     36          8           0        2.269466    2.686787   -0.167235
     37          1           0        1.643190    3.230277   -0.653522
     38          1           0       -2.064696    1.403479   -0.602681
     39          1           0       -2.075126   -1.500663   -0.752064
     40          1           0       -1.513414   -0.432676   -1.823059
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546673   0.000000
     3  C    2.559994   1.524829   0.000000
     4  H    2.807133   2.186256   1.085825   0.000000
     5  H    3.488678   2.146342   1.084574   1.748167   0.000000
     6  H    2.879483   2.173165   1.087338   1.760108   1.751038
     7  C    2.554269   1.523947   2.520773   3.480465   2.736316
     8  H    2.756072   2.170907   3.472111   4.326793   3.739538
     9  H    2.903410   2.175855   2.778680   3.798675   3.074736
    10  H    3.477738   2.140274   2.757685   3.743671   2.527455
    11  C    1.509215   2.549363   3.019342   3.302331   4.041240
    12  O    2.392945   3.424965   3.473903   3.444719   4.541268
    13  N    1.476526   2.499390   3.077699   2.767459   4.010091
    14  H    2.061946   2.470441   2.887862   2.413409   3.642923
    15  H    2.051903   3.237018   4.033475   3.751262   4.925757
    16  Cu   2.963822   3.941097   3.828553   3.213704   4.837687
    17  H    7.239079   8.432805   8.231573   7.620580   9.231393
    18  H    7.349230   8.179657   7.539467   6.853560   8.396145
    19  H    7.279671   8.122959   7.517639   7.052829   8.399446
    20  C    7.452080   8.389792   7.858153   7.286988   8.769544
    21  C    6.820548   7.971404   7.715517   7.196108   8.717813
    22  H    7.444903   8.597594   8.414065   8.142903   9.417546
    23  C    7.559067   8.788410   8.652174   8.275161   9.678800
    24  H    7.453971   8.794503   8.844953   8.515260   9.904621
    25  O    5.923392   7.381654   7.681891   7.306087   8.759462
    26  C    5.277395   6.459809   6.306876   5.842480   7.341910
    27  H    8.519497   9.473605   8.933077   8.352815   9.832483
    28  N    4.759695   5.714911   5.329224   4.704366   6.302568
    29  C    4.909054   6.293151   6.475672   6.044775   7.544492
    30  O    4.034872   5.439577   5.764579   5.318500   6.816851
    31  H    5.916940   7.426328   7.896443   7.548239   8.966935
    32  H    8.613536   9.824223   9.628754   9.207507  10.638606
    33  Cl   4.469517   4.926488   4.477758   3.468130   5.177380
    34  H    2.092246   1.088027   2.134131   2.497498   2.456156
    35  H    1.083941   2.146478   3.470272   3.816655   4.275698
    36  O    2.368874   3.059105   3.643248   4.213142   4.508090
    37  H    3.210611   3.905569   4.248237   4.761202   5.112323
    38  H    5.048660   6.204477   6.073897   5.782202   7.112109
    39  H    5.422561   6.325242   5.885990   5.121067   6.802385
    40  H    5.039214   5.800446   5.190175   4.605223   6.101006
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.796012   0.000000
     8  H    3.791831   1.085650   0.000000
     9  H    2.615047   1.083974   1.758424   0.000000
    10  H    3.146239   1.084991   1.755577   1.753695   0.000000
    11  C    2.766997   3.186346   3.509043   2.990332   4.180490
    12  O    3.095706   4.272270   4.693494   4.032697   5.191921
    13  N    3.566679   3.843895   4.063485   4.296007   4.608511
    14  H    3.627474   3.932009   4.231825   4.551327   4.493213
    15  H    4.532517   4.429556   4.419133   4.932810   5.232845
    16  Cu   3.904822   5.266756   5.690454   5.396650   6.038273
    17  H    7.967060   9.561906   9.889398   9.418261  10.440219
    18  H    7.159680   9.339830   9.919070   9.124690  10.057084
    19  H    6.919082   9.060262   9.634030   8.652310   9.825880
    20  C    7.387464   9.442073   9.964282   9.139512  10.228794
    21  C    7.329428   9.007024   9.379124   8.759800   9.889851
    22  H    7.810072   9.335639   9.661818   8.865699  10.269190
    23  C    8.164728   9.650596   9.939756   9.290660  10.595031
    24  H    8.418272   9.612037   9.784159   9.290403  10.606099
    25  O    7.511444   8.317769   8.363783   8.226898   9.321615
    26  C    5.973218   7.497113   7.848031   7.296463   8.395485
    27  H    8.447131  10.515060  11.028421  10.191634  11.305334
    28  N    5.086387   6.912578   7.404181   6.809923   7.695524
    29  C    6.328690   7.332556   7.490254   7.273786   8.291776
    30  O    5.795026   6.555060   6.662031   6.648791   7.490761
    31  H    7.825840   8.336392   8.267794   8.330136   9.351117
    32  H    9.132660  10.709718  11.016835  10.342934  11.640638
    33  Cl   4.871850   6.434499   6.959651   6.791826   6.928417
    34  H    3.051927   2.117079   2.476777   3.039857   2.411632
    35  H    3.805706   2.667221   2.419708   3.094753   3.639838
    36  O    3.200345   3.049609   3.245857   2.511244   4.067635
    37  H    3.606414   3.885878   4.138469   3.187847   4.845801
    38  H    5.591812   7.066860   7.421347   6.729156   7.992037
    39  H    5.757933   7.623394   8.120366   7.610806   8.354569
    40  H    4.793643   6.925977   7.533290   6.717609   7.646715
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214804   0.000000
    13  N    2.400919   2.639191   0.000000
    14  H    3.195556   3.447731   1.008270   0.000000
    15  H    2.962118   3.212153   1.009411   1.609395   0.000000
    16  Cu   2.821070   2.092649   2.031429   2.548517   2.510074
    17  H    6.500359   5.387064   6.444651   7.045898   6.443972
    18  H    6.557890   5.352943   6.630646   7.039708   6.982581
    19  H    6.188404   4.994149   6.894109   7.460760   7.302793
    20  C    6.499220   5.287635   6.869792   7.410536   7.170616
    21  C    5.904868   4.751758   6.212476   6.874558   6.329751
    22  H    6.214742   5.173840   7.238318   8.045415   7.389531
    23  C    6.477996   5.410789   7.155615   7.933076   7.204981
    24  H    6.429793   5.475168   7.068482   7.905606   6.979935
    25  O    5.266107   4.488960   5.331273   6.157544   5.019094
    26  C    4.397353   3.265624   4.717240   5.434039   4.870362
    27  H    7.549180   6.342008   7.920369   8.458661   8.179483
    28  N    4.097593   2.948334   4.034399   4.550846   4.398834
    29  C    4.285139   3.410244   4.235679   5.027689   4.078623
    30  O    3.740252   3.079084   3.198318   3.970381   2.923015
    31  H    5.438756   4.836902   5.302623   6.124662   4.819411
    32  H    7.544814   6.456419   8.154943   8.896618   8.195389
    33  Cl   4.814615   4.245520   3.208065   2.942371   3.631302
    34  H    3.420047   4.232573   2.587748   2.212935   3.163715
    35  H    2.101980   3.111386   2.107882   2.695853   2.197811
    36  O    1.298585   2.204960   3.578716   4.330457   4.032677
    37  H    1.867981   2.294860   4.259816   5.054566   4.715982
    38  H    3.921094   2.810344   4.799323   5.601675   5.036155
    39  H    4.952451   3.860055   4.483390   4.851077   4.778617
    40  H    4.237287   3.060638   4.503660   4.961117   5.033927
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.624285   0.000000
    18  H    4.599517   2.475285   0.000000
    19  H    4.967621   3.049397   1.762493   0.000000
    20  C    4.879984   2.133504   1.084296   1.087718   0.000000
    21  C    4.357193   1.088174   2.193289   2.172109   1.527153
    22  H    5.614759   3.048870   3.755048   2.562242   2.720573
    23  C    5.476887   2.144625   3.456228   2.775665   2.486835
    24  H    5.589012   2.520281   4.329042   3.776562   3.453043
    25  O    4.188820   2.775352   4.801171   4.813269   4.352531
    26  C    2.944107   2.146340   2.852783   2.785401   2.538932
    27  H    5.930365   2.478197   1.745003   1.751945   1.084668
    28  N    2.022456   2.949697   2.632667   3.044163   2.861031
    29  C    2.904880   2.690236   4.143477   4.274180   3.894608
    30  O    2.237377   3.679998   4.851088   5.147694   4.805611
    31  H    4.482920   3.597408   5.663989   5.756798   5.281156
    32  H    6.410510   2.462383   3.679080   3.108167   2.700668
    33  Cl   2.284843   5.448831   4.966349   5.954351   5.662626
    34  H    4.309895   8.898593   8.716623   8.841514   9.008414
    35  H    3.761918   7.761803   8.143946   8.028477   8.168583
    36  O    4.087737   7.354763   7.443112   6.809423   7.251395
    37  H    4.363968   7.082699   7.128744   6.294521   6.829034
    38  H    3.226015   3.015927   3.445126   2.797645   2.946982
    39  H    2.490225   2.735050   2.308370   3.299932   2.835337
    40  H    2.559372   3.466704   2.418666   2.562608   2.684095
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159990   0.000000
    23  C    1.527737   1.087673   0.000000
    24  H    2.186129   1.759086   1.080927   0.000000
    25  O    2.846527   3.606980   2.983296   2.325901   0.000000
    26  C    1.545614   2.808255   2.537490   2.796164   2.390443
    27  H    2.143240   2.972445   2.655515   3.666483   4.935508
    28  N    2.544485   4.032573   3.842355   4.240657   3.572233
    29  C    2.588082   3.719176   3.257428   2.988855   1.304673
    30  O    3.658253   4.854818   4.455622   4.178576   2.202984
    31  H    3.782648   4.511098   3.899372   3.134934   0.960654
    32  H    2.149335   1.754587   1.085115   1.753211   3.803579
    33  Cl   5.488117   7.202714   6.892082   7.142380   5.748492
    34  H    8.550487   9.358271   9.451068   9.419328   7.818049
    35  H    7.383150   7.896359   7.990716   7.746639   6.090763
    36  O    6.657773   6.569015   6.989376   6.893938   5.955243
    37  H    6.288140   5.940173   6.475048   6.425997   5.801307
    38  H    2.155487   2.459650   2.612615   2.855944   2.804435
    39  H    2.664572   4.525043   4.142381   4.579329   3.873236
    40  H    2.853562   4.040679   4.063850   4.645658   4.375562
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471859   0.000000
    28  N    1.473851   3.912841   0.000000
    29  C    1.519641   4.702255   2.392354   0.000000
    30  O    2.392905   5.690829   2.633310   1.208814   0.000000
    31  H    3.224013   5.859847   4.242943   1.864920   2.282147
    32  H    3.474988   2.412029   4.657480   4.192517   5.390331
    33  Cl   4.477814   6.599061   3.186698   4.539392   3.869270
    34  H    7.041792  10.089000   6.228554   6.737070   5.755303
    35  H    5.843966   9.211744   5.528957   5.245948   4.330811
    36  O    5.228188   8.259500   5.138820   5.149139   4.748180
    37  H    4.969036   7.791993   5.037938   5.070882   4.897000
    38  H    1.088583   3.866327   2.066022   2.084047   2.868802
    39  H    2.059036   3.775619   1.010107   2.795502   2.995201
    40  H    2.047800   3.756367   1.008207   3.258449   3.557133
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.668694   0.000000
    33  Cl   5.998177   7.632499   0.000000
    34  H    7.770927  10.474292   4.902172   0.000000
    35  H    5.933197   9.060288   5.301165   2.450997   0.000000
    36  O    6.112238   8.058882   6.100292   4.022702   2.548228
    37  H    6.068520   7.522095   6.469612   4.908390   3.452334
    38  H    3.608647   3.648752   5.077247   6.920759   5.588833
    39  H    4.507414   4.795328   2.888184   6.713000   6.194371
    40  H    5.112678   4.822889   3.573731   6.412325   5.903530
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961289   0.000000
    38  H    4.541085   4.133787   0.000000
    39  H    6.062363   6.018088   2.908000   0.000000
    40  H    5.175228   4.974857   2.272598   1.613427   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.07D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.723870   -0.639274    0.649190
      2          6           0       -3.981420   -0.179794   -0.125178
      3          6           0       -3.646564    0.554494   -1.418930
      4          1           0       -2.986219    1.401696   -1.260158
      5          1           0       -4.558372    0.935389   -1.865947
      6          1           0       -3.179959   -0.108097   -2.143883
      7          6           0       -4.967944   -1.316132   -0.365838
      8          1           0       -5.202468   -1.840795    0.555228
      9          1           0       -4.589613   -2.037348   -1.081179
     10          1           0       -5.891286   -0.906389   -0.761763
     11          6           0       -1.791110   -1.482949   -0.185017
     12          8           0       -0.706368   -1.083474   -0.558518
     13          7           0       -1.941659    0.511547    1.143039
     14          1           0       -2.486863    1.358638    1.100632
     15          1           0       -1.715188    0.378726    2.117708
     16         29           0       -0.176666    0.801513    0.180010
     17          1           0        4.427889    0.374884    0.171591
     18          1           0        3.825457    1.364572   -2.015788
     19          1           0        3.713123   -0.243890   -2.727555
     20          6           0        4.190950    0.345952   -1.948518
     21          6           0        3.976839   -0.279362   -0.571806
     22          1           0        4.269812   -2.293665   -1.294515
     23          6           0        4.675944   -1.637061   -0.528382
     24          1           0        4.576676   -2.127733    0.429633
     25          8           0        3.026994   -1.254393    1.928159
     26          6           0        2.473248   -0.411008   -0.238933
     27          1           0        5.253445    0.372803   -2.165054
     28          7           0        1.633967    0.702812   -0.715641
     29          6           0        2.149627   -0.581019    1.236084
     30          8           0        1.133366   -0.146943    1.726006
     31          1           0        2.728572   -1.342406    2.837034
     32          1           0        5.733810   -1.506972   -0.732023
     33         17           0       -0.300372    3.082804    0.149815
     34          1           0       -4.461288    0.522481    0.553305
     35          1           0       -3.047549   -1.250252    1.483975
     36          8           0       -2.236666   -2.668555   -0.471620
     37          1           0       -1.601954   -3.147081   -1.012204
     38          1           0        2.090303   -1.312183   -0.714591
     39          1           0        2.078196    1.589548   -0.524133
     40          1           0        1.534140    0.649849   -1.717495
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5146771      0.1984610      0.1723844
 Leave Link  202 at Thu Aug  5 08:25:24 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2170.6940548450 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2735
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.69D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.62%
 GePol: Cavity surface area                          =    366.977 Ang**2
 GePol: Cavity volume                                =    400.222 Ang**3
 Leave Link  301 at Thu Aug  5 08:25:24 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  2.04D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   600   600   600   600   600 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Thu Aug  5 08:25:25 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Aug  5 08:25:25 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-26755.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000214    0.000026   -0.000024 Ang=  -0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Leave Link  401 at Thu Aug  5 08:25:26 2021, MaxMem=  4294967296 cpu:        19.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22440675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   2733.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.04D-15 for   2420   1182.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.99D-15 for   2733.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.83D-09 for   2417   2402.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.88D-15 for    305.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.00D-14 for   2385   1019.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    141.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.17D-16 for   2712    974.
 E= -2905.10593043308    
 DIIS: error= 1.99D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2905.10593043308     IErMin= 1 ErrMin= 1.99D-05
 ErrMax= 1.99D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-06 BMatP= 3.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.470 Goal=   None    Shift=    0.000
 Gap=     0.468 Goal=   None    Shift=    0.000
 RMSDP=1.99D-05 MaxDP=2.21D-03              OVMax= 1.87D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.97D-05    CP:  1.00D+00
 E= -2905.10593175442     Delta-E=       -0.000001321335 Rises=F Damp=F
 DIIS: error= 4.06D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2905.10593175442     IErMin= 2 ErrMin= 4.06D-06
 ErrMax= 4.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 3.72D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D+00 0.110D+01
 Coeff:     -0.103D+00 0.110D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.05D-06 MaxDP=3.24D-04 DE=-1.32D-06 OVMax= 4.77D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.51D-06    CP:  1.00D+00  1.06D+00
 E= -2905.10593179853     Delta-E=       -0.000000044115 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.10593179853     IErMin= 3 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-08 BMatP= 9.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-01 0.430D+00 0.622D+00
 Coeff:     -0.522D-01 0.430D+00 0.622D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=5.39D-07 MaxDP=6.99D-05 DE=-4.41D-08 OVMax= 1.63D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.95D-07    CP:  1.00D+00  1.06D+00  1.05D+00
 E= -2905.10593180473     Delta-E=       -0.000000006195 Rises=F Damp=F
 DIIS: error= 1.94D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.10593180473     IErMin= 4 ErrMin= 1.94D-06
 ErrMax= 1.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-09 BMatP= 3.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-02-0.363D-01 0.262D+00 0.777D+00
 Coeff:     -0.203D-02-0.363D-01 0.262D+00 0.777D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.39D-07 MaxDP=4.76D-05 DE=-6.19D-09 OVMax= 1.34D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.00D+00  1.06D+00  1.15D+00  1.06D+00
 E= -2905.10593180679     Delta-E=       -0.000000002069 Rises=F Damp=F
 DIIS: error= 1.96D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.10593180679     IErMin= 4 ErrMin= 1.94D-06
 ErrMax= 1.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-09 BMatP= 5.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.379D-02-0.626D-01 0.933D-01 0.444D+00 0.522D+00
 Coeff:      0.379D-02-0.626D-01 0.933D-01 0.444D+00 0.522D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.80D-08 MaxDP=1.35D-05 DE=-2.07D-09 OVMax= 8.11D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.47D-08    CP:  1.00D+00  1.06D+00  1.17D+00  1.06D+00  8.10D-01
 E= -2905.10593180760     Delta-E=       -0.000000000808 Rises=F Damp=F
 DIIS: error= 1.74D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.10593180760     IErMin= 6 ErrMin= 1.74D-06
 ErrMax= 1.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-10 BMatP= 1.90D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.776D-03 0.451D-02-0.621D-01-0.167D+00 0.416D-01 0.118D+01
 Coeff:      0.776D-03 0.451D-02-0.621D-01-0.167D+00 0.416D-01 0.118D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=8.05D-08 MaxDP=8.10D-06 DE=-8.08D-10 OVMax= 1.66D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.46D-08    CP:  1.00D+00  1.06D+00  1.17D+00  1.07D+00  9.22D-01
                    CP:  1.53D+00
 E= -2905.10593180893     Delta-E=       -0.000000001323 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.10593180893     IErMin= 7 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-10 BMatP= 6.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.280D-02 0.599D-01-0.129D+00-0.518D+00-0.463D+00 0.864D+00
 Coeff-Com:  0.119D+01
 Coeff:     -0.280D-02 0.599D-01-0.129D+00-0.518D+00-0.463D+00 0.864D+00
 Coeff:      0.119D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=1.56D-05 DE=-1.32D-09 OVMax= 2.76D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.37D-08    CP:  1.00D+00  1.06D+00  1.17D+00  1.09D+00  1.16D+00
                    CP:  2.60D+00  1.92D+00
 E= -2905.10593181058     Delta-E=       -0.000000001660 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.10593181058     IErMin= 8 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-10 BMatP= 5.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-02 0.251D-01 0.512D-02-0.566D-01-0.273D+00-0.863D+00
 Coeff-Com:  0.505D+00 0.166D+01
 Coeff:     -0.226D-02 0.251D-01 0.512D-02-0.566D-01-0.273D+00-0.863D+00
 Coeff:      0.505D+00 0.166D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.99D-07 MaxDP=2.90D-05 DE=-1.66D-09 OVMax= 4.34D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.15D-07    CP:  1.00D+00  1.06D+00  1.15D+00  1.07D+00  1.25D+00
                    CP:  3.00D+00  3.00D+00  2.54D+00
 E= -2905.10593181227     Delta-E=       -0.000000001681 Rises=F Damp=F
 DIIS: error= 4.34D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.10593181227     IErMin= 9 ErrMin= 4.34D-07
 ErrMax= 4.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-11 BMatP= 2.91D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.419D-03-0.201D-01 0.701D-01 0.243D+00 0.120D+00-0.892D+00
 Coeff-Com: -0.369D+00 0.776D+00 0.107D+01
 Coeff:      0.419D-03-0.201D-01 0.701D-01 0.243D+00 0.120D+00-0.892D+00
 Coeff:     -0.369D+00 0.776D+00 0.107D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=1.10D-05 DE=-1.68D-09 OVMax= 2.79D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.55D-08    CP:  1.00D+00  1.06D+00  1.14D+00  1.05D+00  1.35D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.67D+00
 E= -2905.10593181272     Delta-E=       -0.000000000452 Rises=F Damp=F
 DIIS: error= 1.38D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.10593181272     IErMin=10 ErrMin= 1.38D-07
 ErrMax= 1.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 9.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.688D-03-0.125D-01 0.193D-01 0.842D-01 0.107D+00-0.575D-01
 Coeff-Com: -0.221D+00-0.192D+00 0.322D+00 0.950D+00
 Coeff:      0.688D-03-0.125D-01 0.193D-01 0.842D-01 0.107D+00-0.575D-01
 Coeff:     -0.221D+00-0.192D+00 0.322D+00 0.950D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.32D-08 MaxDP=7.40D-06 DE=-4.52D-10 OVMax= 7.56D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.44D-08    CP:  1.00D+00  1.06D+00  1.14D+00  1.03D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.90D+00  1.28D+00
 E= -2905.10593181275     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.10593181275     IErMin=11 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-12 BMatP= 1.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-04 0.826D-03-0.606D-02-0.181D-01-0.440D-02 0.109D+00
 Coeff-Com:  0.107D-01-0.117D+00-0.943D-01 0.131D+00 0.989D+00
 Coeff:      0.409D-04 0.826D-03-0.606D-02-0.181D-01-0.440D-02 0.109D+00
 Coeff:      0.107D-01-0.117D+00-0.943D-01 0.131D+00 0.989D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=1.26D-06 DE=-3.55D-11 OVMax= 1.85D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.50D-09    CP:  1.00D+00  1.06D+00  1.14D+00  1.04D+00  1.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.94D+00  1.32D+00
                    CP:  1.17D+00
 E= -2905.10593181273     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2905.10593181275     IErMin=12 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-12 BMatP= 3.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-03 0.314D-02-0.609D-02-0.244D-01-0.245D-01 0.401D-01
 Coeff-Com:  0.537D-01 0.142D-01-0.976D-01-0.186D+00 0.251D+00 0.976D+00
 Coeff:     -0.150D-03 0.314D-02-0.609D-02-0.244D-01-0.245D-01 0.401D-01
 Coeff:      0.537D-01 0.142D-01-0.976D-01-0.186D+00 0.251D+00 0.976D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=7.84D-09 MaxDP=2.17D-06 DE= 2.73D-11 OVMax= 1.18D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.14D-09    CP:  1.00D+00  1.06D+00  1.14D+00  1.03D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.96D+00  1.32D+00
                    CP:  1.35D+00  1.20D+00
 E= -2905.10593181274     Delta-E=       -0.000000000012 Rises=F Damp=F
 DIIS: error= 9.85D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2905.10593181275     IErMin=13 ErrMin= 9.85D-08
 ErrMax= 9.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-12 BMatP= 2.29D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.219D-04-0.125D-02 0.694D-02 0.212D-01 0.112D-01-0.119D+00
 Coeff-Com: -0.146D-01 0.113D+00 0.108D+00-0.103D+00-0.104D+01-0.130D+00
 Coeff-Com:  0.215D+01
 Coeff:     -0.219D-04-0.125D-02 0.694D-02 0.212D-01 0.112D-01-0.119D+00
 Coeff:     -0.146D-01 0.113D+00 0.108D+00-0.103D+00-0.104D+01-0.130D+00
 Coeff:      0.215D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=1.89D-06 DE=-1.18D-11 OVMax= 2.99D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.44D-09    CP:  1.00D+00  1.06D+00  1.14D+00  1.03D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.97D+00  1.34D+00
                    CP:  1.52D+00  1.71D+00  2.54D+00
 E= -2905.10593181264     Delta-E=        0.000000000098 Rises=F Damp=F
 DIIS: error= 6.11D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=11 EnMin= -2905.10593181275     IErMin=14 ErrMin= 6.11D-08
 ErrMax= 6.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-13 BMatP= 1.62D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-03-0.348D-02 0.851D-02 0.320D-01 0.250D-01-0.807D-01
 Coeff-Com: -0.615D-01 0.343D-01 0.136D+00 0.137D+00-0.673D+00-0.971D+00
 Coeff-Com:  0.892D+00 0.153D+01
 Coeff:      0.133D-03-0.348D-02 0.851D-02 0.320D-01 0.250D-01-0.807D-01
 Coeff:     -0.615D-01 0.343D-01 0.136D+00 0.137D+00-0.673D+00-0.971D+00
 Coeff:      0.892D+00 0.153D+01
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=4.15D-06 DE= 9.82D-11 OVMax= 3.67D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.35D-09    CP:  1.00D+00  1.06D+00  1.14D+00  1.03D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.35D+00
                    CP:  1.63D+00  2.36D+00  3.00D+00  1.96D+00
 E= -2905.10593181268     Delta-E=       -0.000000000040 Rises=F Damp=F
 DIIS: error= 1.61D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=11 EnMin= -2905.10593181275     IErMin=15 ErrMin= 1.61D-08
 ErrMax= 1.61D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-13 BMatP= 7.51D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.572D-04-0.102D-02 0.151D-02 0.687D-02 0.635D-02 0.753D-03
 Coeff-Com: -0.199D-01-0.169D-01 0.237D-01 0.781D-01 0.115D-01-0.333D+00
 Coeff-Com: -0.209D+00 0.571D+00 0.879D+00
 Coeff:      0.572D-04-0.102D-02 0.151D-02 0.687D-02 0.635D-02 0.753D-03
 Coeff:     -0.199D-01-0.169D-01 0.237D-01 0.781D-01 0.115D-01-0.333D+00
 Coeff:     -0.209D+00 0.571D+00 0.879D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=4.48D-09 MaxDP=1.31D-06 DE=-4.00D-11 OVMax= 1.05D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.54D-09    CP:  1.00D+00  1.06D+00  1.14D+00  1.03D+00  1.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00  1.34D+00
                    CP:  1.66D+00  2.48D+00  3.00D+00  2.31D+00  1.32D+00
 E= -2905.10593181277     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 4.30D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.10593181277     IErMin=16 ErrMin= 4.30D-09
 ErrMax= 4.30D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 1.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.534D-05 0.359D-03-0.132D-02-0.450D-02-0.252D-02 0.191D-01
 Coeff-Com:  0.599D-02-0.172D-01-0.208D-01 0.568D-02 0.166D+00 0.689D-01
 Coeff-Com: -0.315D+00-0.819D-01 0.423D+00 0.753D+00
 Coeff:     -0.534D-05 0.359D-03-0.132D-02-0.450D-02-0.252D-02 0.191D-01
 Coeff:      0.599D-02-0.172D-01-0.208D-01 0.568D-02 0.166D+00 0.689D-01
 Coeff:     -0.315D+00-0.819D-01 0.423D+00 0.753D+00
 Gap=     0.342 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.32D-09 MaxDP=2.14D-07 DE=-8.91D-11 OVMax= 2.77D-07

 Error on total polarization charges =  0.01680
 SCF Done:  E(UBHandHLYP) =  -2905.10593181     A.U. after   16 cycles
            NFock= 16  Conv=0.13D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.900714846295D+03 PE=-1.121541620984D+04 EE= 3.238901376885D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Aug  5 08:33:00 2021, MaxMem=  4294967296 cpu:      7225.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.15543330D+03


 **** Warning!!: The largest beta MO coefficient is  0.15708999D+03

 Leave Link  801 at Thu Aug  5 08:33:00 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Thu Aug  5 08:33:02 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Aug  5 08:33:02 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     260
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Aug  5 08:47:34 2021, MaxMem=  4294967296 cpu:     13946.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.53D+02 2.81D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.24D+01 4.39D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.61D-01 1.95D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 5.46D-03 7.38D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 6.55D-05 7.24D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 6.00D-07 4.59D-05.
    109 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 5.81D-09 5.35D-06.
     37 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 5.95D-11 4.46D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 4.91D-13 3.89D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 1.09D-14 6.80D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 4.78D-16 1.36D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.63 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Aug  5 10:09:42 2021, MaxMem=  4294967296 cpu:     78821.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     260
 Leave Link  701 at Thu Aug  5 10:10:00 2021, MaxMem=  4294967296 cpu:       292.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Aug  5 10:10:00 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Aug  5 10:19:58 2021, MaxMem=  4294967296 cpu:      9554.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.95323098D-01-3.66717230D+00 3.49099410D-01
 Polarizability= 2.33659846D+02-3.71493795D+00 2.19786214D+02
                -7.49811074D+00-1.90043194D+00 1.96454665D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000998    0.000002666   -0.000002389
      2        6           0.000000301    0.000002478   -0.000003415
      3        6          -0.000000839    0.000001332   -0.000002597
      4        1          -0.000000146    0.000000678   -0.000001742
      5        1          -0.000000923    0.000001376   -0.000003270
      6        1          -0.000001885    0.000000657   -0.000003033
      7        6          -0.000000472    0.000003158   -0.000005581
      8        1           0.000000189    0.000004137   -0.000005983
      9        1          -0.000001651    0.000002420   -0.000005679
     10        1          -0.000000695    0.000003327   -0.000005911
     11        6          -0.000000207    0.000001377   -0.000002411
     12        8          -0.000001603    0.000000620   -0.000001353
     13        7           0.000002565    0.000001787   -0.000001283
     14        1           0.000002288    0.000002808   -0.000000440
     15        1           0.000002479    0.000003152   -0.000001057
     16       29           0.000000371   -0.000001176    0.000000874
     17        1           0.000000991   -0.000003525    0.000005138
     18        1          -0.000001031   -0.000003497    0.000004931
     19        1          -0.000003614   -0.000005032    0.000002730
     20        6          -0.000001761   -0.000004500    0.000004101
     21        6          -0.000000412   -0.000001459    0.000003798
     22        1          -0.000002222   -0.000003139    0.000002001
     23        6          -0.000001071   -0.000002665    0.000002975
     24        1          -0.000000186   -0.000002208    0.000002535
     25        8           0.000001673    0.000001099    0.000001696
     26        6           0.000002247   -0.000001348    0.000003181
     27        1          -0.000001595   -0.000004871    0.000005161
     28        7           0.000000939   -0.000004153   -0.000000247
     29        6          -0.000000258   -0.000000121    0.000003888
     30        8           0.000003276    0.000003552    0.000001360
     31        1           0.000001960   -0.000000099    0.000002995
     32        1          -0.000001063   -0.000003816    0.000004206
     33       17           0.000002281    0.000000395    0.000002246
     34        1           0.000001313    0.000003480   -0.000003247
     35        1           0.000001200    0.000003677   -0.000003272
     36        8          -0.000001171    0.000001208   -0.000003876
     37        1          -0.000002101    0.000000736   -0.000004022
     38        1          -0.000000782    0.000000438   -0.000001054
     39        1           0.000000371   -0.000002832    0.000005667
     40        1           0.000000244   -0.000002113    0.000002376
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005983 RMS     0.000002693
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Aug  5 10:19:58 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000003880 RMS     0.000000794
 Search for a local minimum.
 Step number  12 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .79439D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.41D-07 DEPred=-2.91D-08 R= 8.26D+00
 Trust test= 8.26D+00 RLast= 4.12D-03 DXMaxT set to 4.24D-01
 ITU=  0  1  1  1  0  0  0  0 -1  1  0  0
     Eigenvalues ---    0.00080   0.00150   0.00180   0.00216   0.00236
     Eigenvalues ---    0.00272   0.00306   0.00330   0.00363   0.00496
     Eigenvalues ---    0.00631   0.01024   0.01189   0.01951   0.02037
     Eigenvalues ---    0.02204   0.02724   0.03078   0.03309   0.03357
     Eigenvalues ---    0.03575   0.03754   0.03853   0.03928   0.04050
     Eigenvalues ---    0.04326   0.04388   0.04515   0.04526   0.04698
     Eigenvalues ---    0.04717   0.04767   0.04773   0.04839   0.04861
     Eigenvalues ---    0.04886   0.04898   0.05020   0.05043   0.05094
     Eigenvalues ---    0.05139   0.05241   0.05833   0.05845   0.06000
     Eigenvalues ---    0.06425   0.07355   0.08272   0.08334   0.09497
     Eigenvalues ---    0.10224   0.12684   0.12715   0.12979   0.13129
     Eigenvalues ---    0.13250   0.13803   0.14125   0.14354   0.14523
     Eigenvalues ---    0.15018   0.15270   0.15697   0.15944   0.16115
     Eigenvalues ---    0.16171   0.17064   0.18140   0.19154   0.19450
     Eigenvalues ---    0.19848   0.20368   0.21001   0.21118   0.24729
     Eigenvalues ---    0.25578   0.26433   0.27669   0.28812   0.30497
     Eigenvalues ---    0.31252   0.31497   0.31999   0.32104   0.34002
     Eigenvalues ---    0.34216   0.34834   0.34907   0.34914   0.34983
     Eigenvalues ---    0.35013   0.35246   0.35396   0.35542   0.35555
     Eigenvalues ---    0.35740   0.35985   0.36165   0.36208   0.36303
     Eigenvalues ---    0.36541   0.36583   0.41199   0.46836   0.47069
     Eigenvalues ---    0.47536   0.47600   0.48934   0.50013   0.54889
     Eigenvalues ---    0.55036   0.81069   0.81946   0.88451
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-4.70218785D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.19D-05 SmlDif=  1.00D-05
 RMS Error=  0.4570507837D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.39159   -0.40490    0.01602   -0.00152   -0.00118
 Iteration  1 RMS(Cart)=  0.00021397 RMS(Int)=  0.00000002
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000001
 ITry= 1 IFail=0 DXMaxC= 9.98D-04 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92279   0.00000   0.00000   0.00000   0.00000   2.92279
    R2        2.85200   0.00000   0.00000   0.00000   0.00000   2.85200
    R3        2.79023   0.00000   0.00000   0.00000   0.00000   2.79023
    R4        2.04835   0.00000   0.00000   0.00000   0.00000   2.04835
    R5        2.88151   0.00000   0.00000   0.00000   0.00000   2.88151
    R6        2.87984   0.00000   0.00000   0.00000   0.00000   2.87984
    R7        2.05607   0.00000   0.00000   0.00000   0.00000   2.05607
    R8        2.05191   0.00000   0.00000   0.00000   0.00000   2.05191
    R9        2.04955   0.00000   0.00000   0.00000   0.00000   2.04955
   R10        2.05477   0.00000   0.00000   0.00000   0.00000   2.05477
   R11        2.05158   0.00000   0.00000   0.00000   0.00000   2.05158
   R12        2.04841   0.00000   0.00000   0.00000   0.00000   2.04841
   R13        2.05034   0.00000   0.00000   0.00000   0.00000   2.05034
   R14        2.29565   0.00000  -0.00001   0.00000  -0.00001   2.29564
   R15        2.45397   0.00000   0.00001   0.00000   0.00001   2.45398
   R16        3.95453   0.00000   0.00012  -0.00001   0.00012   3.95465
   R17        1.90535   0.00000   0.00000   0.00000   0.00000   1.90535
   R18        1.90751   0.00000   0.00000   0.00000   0.00000   1.90751
   R19        3.83884   0.00000  -0.00002   0.00000  -0.00002   3.83882
   R20        3.82189   0.00000  -0.00003  -0.00001  -0.00003   3.82185
   R21        4.31773   0.00000   0.00000  -0.00001  -0.00001   4.31772
   R22        2.05635   0.00000   0.00000   0.00000   0.00000   2.05635
   R23        2.04902   0.00000   0.00000   0.00000   0.00000   2.04902
   R24        2.05549   0.00000   0.00000   0.00000   0.00000   2.05549
   R25        2.88590   0.00000   0.00000   0.00000   0.00000   2.88590
   R26        2.04973   0.00000   0.00000   0.00000   0.00000   2.04973
   R27        2.88700   0.00000   0.00000   0.00000   0.00000   2.88701
   R28        2.92079   0.00000   0.00000   0.00000  -0.00001   2.92078
   R29        2.05540   0.00000   0.00000   0.00000   0.00000   2.05540
   R30        2.04266   0.00000   0.00000   0.00000   0.00000   2.04266
   R31        2.05057   0.00000   0.00000   0.00000   0.00000   2.05057
   R32        2.46548   0.00000  -0.00001   0.00000   0.00000   2.46547
   R33        1.81537   0.00000   0.00000   0.00000   0.00000   1.81538
   R34        2.78517   0.00000   0.00001   0.00000   0.00001   2.78518
   R35        2.87171   0.00000   0.00001   0.00000   0.00001   2.87172
   R36        2.05712   0.00000   0.00001   0.00000   0.00001   2.05713
   R37        1.90883   0.00000   0.00000   0.00000   0.00000   1.90883
   R38        1.90524   0.00000   0.00000   0.00000   0.00000   1.90523
   R39        2.28433   0.00000   0.00000   0.00000   0.00000   2.28433
   R40        1.81657   0.00000   0.00000   0.00000   0.00000   1.81657
    A1        1.97343   0.00000  -0.00002  -0.00001  -0.00003   1.97340
    A2        1.94620   0.00000   0.00000   0.00000   0.00000   1.94619
    A3        1.88624   0.00000   0.00001   0.00000   0.00001   1.88625
    A4        1.86833   0.00000   0.00001   0.00000   0.00001   1.86834
    A5        1.87041   0.00000   0.00001   0.00000   0.00001   1.87042
    A6        1.91764   0.00000   0.00000   0.00000   0.00000   1.91764
    A7        1.97067   0.00000  -0.00001   0.00001   0.00000   1.97066
    A8        1.96480   0.00000   0.00000   0.00000  -0.00001   1.96479
    A9        1.81125   0.00000   0.00000   0.00000   0.00001   1.81125
   A10        1.94684   0.00000   0.00001   0.00000   0.00000   1.94684
   A11        1.89138   0.00000   0.00000   0.00000   0.00000   1.89138
   A12        1.86947   0.00000   0.00000   0.00000   0.00000   1.86947
   A13        1.96624   0.00000  -0.00001   0.00001   0.00000   1.96624
   A14        1.91155   0.00000   0.00000   0.00000   0.00000   1.91155
   A15        1.94602   0.00000  -0.00001   0.00000   0.00000   1.94601
   A16        1.87290   0.00000   0.00001  -0.00001   0.00000   1.87290
   A17        1.88806   0.00000   0.00000   0.00000   0.00000   1.88806
   A18        1.87547   0.00000   0.00000   0.00000   0.00000   1.87547
   A19        1.94574   0.00000   0.00000   0.00000   0.00000   1.94573
   A20        1.95454   0.00000   0.00000   0.00000   0.00000   1.95454
   A21        1.90385   0.00000   0.00000   0.00000   0.00000   1.90386
   A22        1.88992   0.00000   0.00000   0.00000   0.00000   1.88992
   A23        1.88416   0.00000   0.00000   0.00000   0.00000   1.88416
   A24        1.88333   0.00000   0.00000   0.00000   0.00000   1.88333
   A25        2.13885   0.00000   0.00001   0.00000   0.00001   2.13886
   A26        2.00459   0.00000  -0.00002   0.00000  -0.00001   2.00458
   A27        2.13975   0.00000   0.00001   0.00000   0.00001   2.13975
   A28        1.99734   0.00000  -0.00003   0.00000  -0.00003   1.99731
   A29        1.93295   0.00000  -0.00001   0.00000   0.00000   1.93294
   A30        1.91692   0.00000   0.00000   0.00000   0.00000   1.91692
   A31        1.99652   0.00000   0.00002   0.00000   0.00002   1.99653
   A32        1.84676   0.00000   0.00000   0.00001   0.00000   1.84677
   A33        1.90705   0.00000  -0.00001   0.00001   0.00000   1.90705
   A34        1.85626   0.00000   0.00000  -0.00001  -0.00001   1.85624
   A35        1.38859   0.00000  -0.00001   0.00000   0.00000   1.38859
   A36        1.59716   0.00000   0.00005  -0.00001   0.00004   1.59720
   A37        2.64876   0.00000  -0.00022   0.00003  -0.00019   2.64857
   A38        1.67271   0.00000   0.00001   0.00000   0.00001   1.67272
   A39        1.66227   0.00000  -0.00001   0.00000  -0.00001   1.66226
   A40        1.89328   0.00000   0.00000   0.00000   0.00000   1.89327
   A41        1.97505   0.00000   0.00000   0.00000   0.00000   1.97504
   A42        1.86978   0.00000   0.00000   0.00000   0.00000   1.86978
   A43        1.94124   0.00000   0.00001   0.00000   0.00001   1.94125
   A44        1.87628   0.00000  -0.00001   0.00000  -0.00001   1.87628
   A45        1.90439   0.00000   0.00000   0.00000   0.00000   1.90439
   A46        1.88764   0.00000  -0.00001   0.00000  -0.00001   1.88762
   A47        1.90204   0.00000   0.00000   0.00000   0.00001   1.90204
   A48        1.88316   0.00000  -0.00001   0.00000  -0.00001   1.88315
   A49        1.90219   0.00000   0.00000   0.00000   0.00000   1.90219
   A50        1.94488   0.00000   0.00001   0.00000   0.00002   1.94489
   A51        1.94266   0.00000   0.00000  -0.00001   0.00000   1.94265
   A52        1.92367   0.00000   0.00000   0.00000   0.00000   1.92367
   A53        1.96772   0.00000   0.00000   0.00000   0.00000   1.96772
   A54        1.91160   0.00000   0.00000   0.00000   0.00000   1.91160
   A55        1.89227   0.00000   0.00000   0.00000   0.00000   1.89227
   A56        1.87990   0.00000   0.00000   0.00000   0.00000   1.87990
   A57        1.88628   0.00000   0.00000   0.00000   0.00000   1.88628
   A58        1.91798   0.00000   0.00000   0.00000   0.00000   1.91798
   A59        2.00417   0.00000   0.00000   0.00000   0.00001   2.00418
   A60        2.01058   0.00000   0.00000   0.00000   0.00000   2.01057
   A61        1.89507   0.00000   0.00001   0.00000   0.00001   1.89508
   A62        1.85170   0.00000  -0.00002   0.00000  -0.00002   1.85168
   A63        1.85872   0.00000   0.00000   0.00000  -0.00001   1.85872
   A64        1.83029   0.00000   0.00002   0.00000   0.00002   1.83031
   A65        1.98608   0.00000  -0.00003   0.00000  -0.00003   1.98605
   A66        1.84099   0.00000   0.00001   0.00001   0.00002   1.84101
   A67        1.93262   0.00000   0.00000  -0.00001  -0.00001   1.93261
   A68        1.93014   0.00000   0.00000   0.00000   0.00000   1.93015
   A69        1.91568   0.00000   0.00001   0.00000   0.00001   1.91569
   A70        1.85257   0.00000   0.00002   0.00000   0.00002   1.85258
   A71        2.01464   0.00000   0.00002   0.00000   0.00002   2.01466
   A72        2.13614   0.00000   0.00000   0.00000   0.00000   2.13614
   A73        2.13205   0.00000  -0.00002   0.00000  -0.00002   2.13203
   A74        1.93056   0.00000   0.00000   0.00000   0.00000   1.93056
   A75        2.98576   0.00000   0.00005  -0.00001   0.00004   2.98580
   A76        3.26153   0.00000   0.00007  -0.00002   0.00005   3.26158
    D1       -0.95709   0.00000   0.00008  -0.00002   0.00006  -0.95702
    D2        1.26661   0.00000   0.00008  -0.00002   0.00006   1.26666
    D3       -3.00124   0.00000   0.00008  -0.00002   0.00006  -3.00118
    D4        1.14928   0.00000   0.00008  -0.00002   0.00006   1.14934
    D5       -2.91021   0.00000   0.00007  -0.00002   0.00005  -2.91016
    D6       -0.89487   0.00000   0.00008  -0.00003   0.00005  -0.89482
    D7       -3.02449   0.00000   0.00008  -0.00002   0.00006  -3.02443
    D8       -0.80079   0.00000   0.00007  -0.00002   0.00005  -0.80074
    D9        1.21455   0.00000   0.00008  -0.00002   0.00005   1.21460
   D10        1.91758   0.00000  -0.00003  -0.00006  -0.00009   1.91748
   D11       -1.22503   0.00000  -0.00003  -0.00006  -0.00008  -1.22511
   D12       -0.23250   0.00000  -0.00002  -0.00006  -0.00008  -0.23258
   D13        2.90808   0.00000  -0.00002  -0.00005  -0.00007   2.90801
   D14       -2.28903   0.00000  -0.00003  -0.00006  -0.00009  -2.28912
   D15        0.85155   0.00000  -0.00002  -0.00005  -0.00008   0.85148
   D16        0.26257   0.00000  -0.00001   0.00005   0.00003   0.26261
   D17        2.29609   0.00000  -0.00002   0.00006   0.00003   2.29612
   D18       -1.90166   0.00000  -0.00001   0.00003   0.00002  -1.90164
   D19        2.42941   0.00000  -0.00003   0.00004   0.00001   2.42941
   D20       -1.82026   0.00000  -0.00004   0.00005   0.00000  -1.82026
   D21        0.26518   0.00000  -0.00003   0.00002  -0.00001   0.26517
   D22       -1.82839   0.00000  -0.00002   0.00004   0.00002  -1.82837
   D23        0.20512   0.00000  -0.00003   0.00005   0.00002   0.20515
   D24        2.29056   0.00000  -0.00002   0.00003   0.00001   2.29057
   D25       -0.96238   0.00000   0.00006  -0.00006   0.00000  -0.96238
   D26       -3.04537   0.00000   0.00005  -0.00006  -0.00001  -3.04538
   D27        1.16438   0.00000   0.00005  -0.00006   0.00000   1.16437
   D28        3.08769   0.00000   0.00007  -0.00006   0.00001   3.08770
   D29        1.00470   0.00000   0.00006  -0.00005   0.00000   1.00470
   D30       -1.06874   0.00000   0.00006  -0.00005   0.00001  -1.06873
   D31        1.03389   0.00000   0.00006  -0.00006   0.00000   1.03389
   D32       -1.04910   0.00000   0.00005  -0.00005   0.00000  -1.04910
   D33       -3.12254   0.00000   0.00005  -0.00005   0.00000  -3.12254
   D34        0.90123   0.00000   0.00004   0.00000   0.00004   0.90127
   D35       -1.21935   0.00000   0.00004   0.00000   0.00004  -1.21931
   D36        2.98032   0.00000   0.00004   0.00000   0.00003   2.98035
   D37        3.13749   0.00000   0.00003   0.00000   0.00003   3.13752
   D38        1.01691   0.00000   0.00003   0.00000   0.00003   1.01694
   D39       -1.06661   0.00000   0.00003   0.00000   0.00003  -1.06658
   D40       -1.07873   0.00000   0.00003   0.00000   0.00003  -1.07870
   D41        3.08387   0.00000   0.00004   0.00000   0.00003   3.08390
   D42        1.00035   0.00000   0.00003   0.00000   0.00003   1.00038
   D43        0.08347   0.00000   0.00007   0.00006   0.00013   0.08360
   D44       -3.05703   0.00000   0.00006   0.00005   0.00011  -3.05692
   D45        3.12849   0.00000  -0.00002   0.00000  -0.00001   3.12848
   D46       -0.01411   0.00000  -0.00001   0.00001   0.00000  -0.01411
   D47        0.06312   0.00000  -0.00006  -0.00003  -0.00010   0.06303
   D48        3.08478   0.00000  -0.00013  -0.00001  -0.00014   3.08463
   D49       -1.38293   0.00000  -0.00016  -0.00002  -0.00019  -1.38312
   D50       -0.19104   0.00000   0.00005   0.00000   0.00005  -0.19099
   D51        2.45912   0.00000  -0.00018   0.00004  -0.00015   2.45897
   D52       -2.36905   0.00000   0.00005  -0.00001   0.00004  -2.36901
   D53        0.28111   0.00000  -0.00018   0.00002  -0.00015   0.28095
   D54        1.92812   0.00000   0.00006  -0.00002   0.00005   1.92817
   D55       -1.70491   0.00000  -0.00017   0.00002  -0.00015  -1.70506
   D56       -1.23537   0.00000   0.00030   0.00001   0.00031  -1.23507
   D57        2.93135   0.00000   0.00035  -0.00001   0.00035   2.93170
   D58        0.87890   0.00000   0.00031   0.00000   0.00031   0.87921
   D59        2.84418   0.00000   0.00028   0.00000   0.00028   2.84446
   D60        0.72772   0.00000   0.00033  -0.00001   0.00032   0.72804
   D61       -1.32473   0.00000   0.00029  -0.00001   0.00028  -1.32444
   D62        0.82786   0.00000   0.00030  -0.00001   0.00030   0.82816
   D63       -1.28860   0.00000   0.00036  -0.00002   0.00034  -1.28826
   D64        2.94213   0.00000   0.00032  -0.00001   0.00030   2.94244
   D65       -1.07757   0.00000   0.00027   0.00000   0.00028  -1.07729
   D66        3.08689   0.00000   0.00028   0.00000   0.00028   3.08717
   D67        1.08998   0.00000   0.00026   0.00000   0.00026   1.09024
   D68        2.54309   0.00000   0.00049  -0.00003   0.00047   2.54356
   D69        0.42437   0.00000   0.00050  -0.00003   0.00047   0.42484
   D70       -1.57254   0.00000   0.00048  -0.00003   0.00045  -1.57209
   D71       -0.95410   0.00000  -0.00004   0.00001  -0.00003  -0.95413
   D72       -3.01959   0.00000  -0.00003   0.00001  -0.00003  -3.01962
   D73        1.11297   0.00000  -0.00005   0.00001  -0.00004   1.11294
   D74       -3.09051   0.00000  -0.00004   0.00001  -0.00003  -3.09055
   D75        1.12718   0.00000  -0.00004   0.00001  -0.00003   1.12715
   D76       -1.02344   0.00000  -0.00005   0.00001  -0.00004  -1.02348
   D77        1.12571   0.00000  -0.00004   0.00001  -0.00003   1.12568
   D78       -0.93978   0.00000  -0.00004   0.00001  -0.00003  -0.93981
   D79       -3.09040   0.00000  -0.00005   0.00001  -0.00004  -3.09044
   D80       -3.09811   0.00000   0.00001   0.00001   0.00003  -3.09808
   D81        1.06806   0.00000   0.00001   0.00001   0.00003   1.06808
   D82       -1.03284   0.00000   0.00001   0.00001   0.00003  -1.03281
   D83       -1.04168   0.00000   0.00000   0.00001   0.00002  -1.04166
   D84        3.12448   0.00000   0.00000   0.00002   0.00002   3.12450
   D85        1.02359   0.00000   0.00000   0.00002   0.00002   1.02361
   D86        1.11027   0.00000   0.00002   0.00002   0.00004   1.11030
   D87       -1.00676   0.00000   0.00002   0.00002   0.00004  -1.00672
   D88       -3.10765   0.00000   0.00002   0.00002   0.00004  -3.10761
   D89        1.42389   0.00000  -0.00006   0.00002  -0.00004   1.42386
   D90       -0.73563   0.00000  -0.00003   0.00002  -0.00001  -0.73564
   D91       -2.78141   0.00000  -0.00006   0.00002  -0.00004  -2.78144
   D92       -0.64586   0.00000  -0.00005   0.00002  -0.00003  -0.64589
   D93       -2.80538   0.00000  -0.00001   0.00001   0.00000  -2.80538
   D94        1.43203   0.00000  -0.00004   0.00001  -0.00003   1.43200
   D95       -2.77322   0.00000  -0.00006   0.00002  -0.00004  -2.77326
   D96        1.35045   0.00000  -0.00003   0.00001  -0.00001   1.35043
   D97       -0.69533   0.00000  -0.00005   0.00002  -0.00004  -0.69537
   D98       -3.10370   0.00000  -0.00007  -0.00001  -0.00009  -3.10379
   D99        0.00998   0.00000  -0.00005  -0.00001  -0.00007   0.00992
   D100      -2.83914   0.00000  -0.00011  -0.00001  -0.00013  -2.83927
   D101      -0.77081   0.00000  -0.00012   0.00000  -0.00012  -0.77094
   D102       1.26738   0.00000  -0.00010   0.00000  -0.00010   1.26729
   D103      -0.59737   0.00000  -0.00013  -0.00001  -0.00014  -0.59751
   D104       1.47096   0.00000  -0.00014   0.00000  -0.00014   1.47082
   D105      -2.77403   0.00000  -0.00011   0.00000  -0.00011  -2.77414
   D106       1.34596   0.00000  -0.00012  -0.00001  -0.00013   1.34583
   D107      -2.86890   0.00000  -0.00013   0.00000  -0.00013  -2.86903
   D108      -0.83070   0.00000  -0.00010   0.00000  -0.00010  -0.83080
   D109      -0.59047   0.00000   0.00016   0.00008   0.00024  -0.59023
   D110       2.57897   0.00000   0.00014   0.00008   0.00022   2.57918
   D111      -2.82846   0.00000   0.00017   0.00008   0.00025  -2.82822
   D112       0.34097   0.00000   0.00015   0.00007   0.00023   0.34119
   D113       1.49155   0.00000   0.00018   0.00008   0.00026   1.49180
   D114      -1.62221   0.00000   0.00016   0.00008   0.00023  -1.62197
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000998     0.001800     YES
 RMS     Displacement     0.000214     0.001200     YES
 Predicted change in Energy=-2.239695D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5467         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5092         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4765         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0839         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5248         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5239         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.088          -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0858         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0846         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0873         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0856         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.084          -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.085          -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2148         -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.2986         -DE/DX =    0.0                 !
 ! R16   R(12,16)                2.0926         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0083         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0094         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.0314         -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.0225         -DE/DX =    0.0                 !
 ! R21   R(16,33)                2.2848         -DE/DX =    0.0                 !
 ! R22   R(17,21)                1.0882         -DE/DX =    0.0                 !
 ! R23   R(18,20)                1.0843         -DE/DX =    0.0                 !
 ! R24   R(19,20)                1.0877         -DE/DX =    0.0                 !
 ! R25   R(20,21)                1.5272         -DE/DX =    0.0                 !
 ! R26   R(20,27)                1.0847         -DE/DX =    0.0                 !
 ! R27   R(21,23)                1.5277         -DE/DX =    0.0                 !
 ! R28   R(21,26)                1.5456         -DE/DX =    0.0                 !
 ! R29   R(22,23)                1.0877         -DE/DX =    0.0                 !
 ! R30   R(23,24)                1.0809         -DE/DX =    0.0                 !
 ! R31   R(23,32)                1.0851         -DE/DX =    0.0                 !
 ! R32   R(25,29)                1.3047         -DE/DX =    0.0                 !
 ! R33   R(25,31)                0.9607         -DE/DX =    0.0                 !
 ! R34   R(26,28)                1.4739         -DE/DX =    0.0                 !
 ! R35   R(26,29)                1.5196         -DE/DX =    0.0                 !
 ! R36   R(26,38)                1.0886         -DE/DX =    0.0                 !
 ! R37   R(28,39)                1.0101         -DE/DX =    0.0                 !
 ! R38   R(28,40)                1.0082         -DE/DX =    0.0                 !
 ! R39   R(29,30)                1.2088         -DE/DX =    0.0                 !
 ! R40   R(36,37)                0.9613         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             113.0691         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             111.5089         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             108.0738         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.0472         -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            107.1664         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            109.8729         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.911          -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              112.5746         -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.7767         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.5458         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             108.3682         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             107.1129         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              112.6571         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.5237         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              111.4986         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.3093         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              108.1781         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              107.4564         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              111.4824         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.9868         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.0828         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.2845         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.9544         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.907          -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            122.547          -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            114.8546         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           122.5984         -DE/DX =    0.0                 !
 ! A28   A(11,12,16)           114.439          -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            110.7498         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            109.8315         -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            114.3919         -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           105.8118         -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           109.2658         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           106.3556         -DE/DX =    0.0                 !
 ! A35   A(12,16,13)            79.5606         -DE/DX =    0.0                 !
 ! A36   A(12,16,28)            91.5107         -DE/DX =    0.0                 !
 ! A37   A(12,16,33)           151.7629         -DE/DX =    0.0                 !
 ! A38   A(13,16,33)            95.8395         -DE/DX =    0.0                 !
 ! A39   A(28,16,33)            95.241          -DE/DX =    0.0                 !
 ! A40   A(18,20,19)           108.4767         -DE/DX =    0.0                 !
 ! A41   A(18,20,21)           113.162          -DE/DX =    0.0                 !
 ! A42   A(18,20,27)           107.1304         -DE/DX =    0.0                 !
 ! A43   A(19,20,21)           111.2247         -DE/DX =    0.0                 !
 ! A44   A(19,20,27)           107.5031         -DE/DX =    0.0                 !
 ! A45   A(21,20,27)           109.1135         -DE/DX =    0.0                 !
 ! A46   A(17,21,20)           108.1536         -DE/DX =    0.0                 !
 ! A47   A(17,21,23)           108.9788         -DE/DX =    0.0                 !
 ! A48   A(17,21,26)           107.8973         -DE/DX =    0.0                 !
 ! A49   A(20,21,23)           108.9872         -DE/DX =    0.0                 !
 ! A50   A(20,21,26)           111.4333         -DE/DX =    0.0                 !
 ! A51   A(23,21,26)           111.3061         -DE/DX =    0.0                 !
 ! A52   A(21,23,22)           110.2183         -DE/DX =    0.0                 !
 ! A53   A(21,23,24)           112.7419         -DE/DX =    0.0                 !
 ! A54   A(21,23,32)           109.5264         -DE/DX =    0.0                 !
 ! A55   A(22,23,24)           108.4188         -DE/DX =    0.0                 !
 ! A56   A(22,23,32)           107.7101         -DE/DX =    0.0                 !
 ! A57   A(24,23,32)           108.076          -DE/DX =    0.0                 !
 ! A58   A(29,25,31)           109.8921         -DE/DX =    0.0                 !
 ! A59   A(21,26,28)           114.8307         -DE/DX =    0.0                 !
 ! A60   A(21,26,29)           115.1975         -DE/DX =    0.0                 !
 ! A61   A(21,26,38)           108.5797         -DE/DX =    0.0                 !
 ! A62   A(28,26,29)           106.0946         -DE/DX =    0.0                 !
 ! A63   A(28,26,38)           106.4971         -DE/DX =    0.0                 !
 ! A64   A(29,26,38)           104.8678         -DE/DX =    0.0                 !
 ! A65   A(16,28,26)           113.794          -DE/DX =    0.0                 !
 ! A66   A(16,28,39)           105.4811         -DE/DX =    0.0                 !
 ! A67   A(16,28,40)           110.731          -DE/DX =    0.0                 !
 ! A68   A(26,28,39)           110.5891         -DE/DX =    0.0                 !
 ! A69   A(26,28,40)           109.7606         -DE/DX =    0.0                 !
 ! A70   A(39,28,40)           106.1444         -DE/DX =    0.0                 !
 ! A71   A(25,29,26)           115.4303         -DE/DX =    0.0                 !
 ! A72   A(25,29,30)           122.3919         -DE/DX =    0.0                 !
 ! A73   A(26,29,30)           122.1577         -DE/DX =    0.0                 !
 ! A74   A(11,36,37)           110.6131         -DE/DX =    0.0                 !
 ! A75   L(13,16,28,12,-1)     171.0713         -DE/DX =    0.0                 !
 ! A76   L(13,16,28,12,-2)     186.872          -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -54.8371         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            72.5712         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)         -171.9583         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)            65.849          -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)          -166.7427         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)          -51.2721         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)          -173.2903         -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           -45.882          -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)           69.5886         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)          109.8692         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)          -70.1888         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)         -13.3212         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)         166.6208         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)        -131.1516         -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)          48.7904         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)           15.0443         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)          131.5562         -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)         -108.957          -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         139.1948         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)        -104.2934         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)          15.1934         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)        -104.7591         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)          11.7527         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)         131.2395         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -55.1401         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -174.4868         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             66.7138         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)            176.9117         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             57.565          -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -61.2343         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            59.2374         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -60.1093         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -178.9086         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             51.6367         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -69.8637         -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           170.7596         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)            179.7651         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             58.2647         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -61.112          -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -61.8069         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)           176.6927         -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           57.316          -DE/DX =    0.0                 !
 ! D43   D(1,11,12,16)           4.7825         -DE/DX =    0.0                 !
 ! D44   D(36,11,12,16)       -175.155          -DE/DX =    0.0                 !
 ! D45   D(1,11,36,37)         179.2493         -DE/DX =    0.0                 !
 ! D46   D(12,11,36,37)         -0.8087         -DE/DX =    0.0                 !
 ! D47   D(11,12,16,13)          3.6167         -DE/DX =    0.0                 !
 ! D48   D(11,12,16,28)        176.7447         -DE/DX =    0.0                 !
 ! D49   D(11,12,16,33)        -79.2361         -DE/DX =    0.0                 !
 ! D50   D(1,13,16,12)         -10.9457         -DE/DX =    0.0                 !
 ! D51   D(1,13,16,33)         140.897          -DE/DX =    0.0                 !
 ! D52   D(14,13,16,12)       -135.7364         -DE/DX =    0.0                 !
 ! D53   D(14,13,16,33)         16.1063         -DE/DX =    0.0                 !
 ! D54   D(15,13,16,12)        110.4731         -DE/DX =    0.0                 !
 ! D55   D(15,13,16,33)        -97.6842         -DE/DX =    0.0                 !
 ! D56   D(1,13,28,26)         -70.7816         -DE/DX =    0.0                 !
 ! D57   D(1,13,28,39)         167.9539         -DE/DX =    0.0                 !
 ! D58   D(1,13,28,40)          50.3574         -DE/DX =    0.0                 !
 ! D59   D(14,13,28,26)        162.9597         -DE/DX =    0.0                 !
 ! D60   D(14,13,28,39)         41.6952         -DE/DX =    0.0                 !
 ! D61   D(14,13,28,40)        -75.9013         -DE/DX =    0.0                 !
 ! D62   D(15,13,28,26)         47.4329         -DE/DX =    0.0                 !
 ! D63   D(15,13,28,39)        -73.8316         -DE/DX =    0.0                 !
 ! D64   D(15,13,28,40)        168.5719         -DE/DX =    0.0                 !
 ! D65   D(12,16,28,26)        -61.7403         -DE/DX =    0.0                 !
 ! D66   D(12,16,28,39)        176.8655         -DE/DX =    0.0                 !
 ! D67   D(12,16,28,40)         62.4513         -DE/DX =    0.0                 !
 ! D68   D(33,16,28,26)        145.7086         -DE/DX =    0.0                 !
 ! D69   D(33,16,28,39)         24.3144         -DE/DX =    0.0                 !
 ! D70   D(33,16,28,40)        -90.0998         -DE/DX =    0.0                 !
 ! D71   D(18,20,21,17)        -54.6658         -DE/DX =    0.0                 !
 ! D72   D(18,20,21,23)       -173.0098         -DE/DX =    0.0                 !
 ! D73   D(18,20,21,26)         63.7686         -DE/DX =    0.0                 !
 ! D74   D(19,20,21,17)       -177.0733         -DE/DX =    0.0                 !
 ! D75   D(19,20,21,23)         64.5827         -DE/DX =    0.0                 !
 ! D76   D(19,20,21,26)        -58.6388         -DE/DX =    0.0                 !
 ! D77   D(27,20,21,17)         64.4987         -DE/DX =    0.0                 !
 ! D78   D(27,20,21,23)        -53.8453         -DE/DX =    0.0                 !
 ! D79   D(27,20,21,26)       -177.0669         -DE/DX =    0.0                 !
 ! D80   D(17,21,23,22)       -177.5084         -DE/DX =    0.0                 !
 ! D81   D(17,21,23,24)         61.1951         -DE/DX =    0.0                 !
 ! D82   D(17,21,23,32)        -59.1772         -DE/DX =    0.0                 !
 ! D83   D(20,21,23,22)        -59.6838         -DE/DX =    0.0                 !
 ! D84   D(20,21,23,24)        179.0196         -DE/DX =    0.0                 !
 ! D85   D(20,21,23,32)         58.6474         -DE/DX =    0.0                 !
 ! D86   D(26,21,23,22)         63.6136         -DE/DX =    0.0                 !
 ! D87   D(26,21,23,24)        -57.6829         -DE/DX =    0.0                 !
 ! D88   D(26,21,23,32)       -178.0552         -DE/DX =    0.0                 !
 ! D89   D(17,21,26,28)         81.5831         -DE/DX =    0.0                 !
 ! D90   D(17,21,26,29)        -42.1482         -DE/DX =    0.0                 !
 ! D91   D(17,21,26,38)       -159.3628         -DE/DX =    0.0                 !
 ! D92   D(20,21,26,28)        -37.0049         -DE/DX =    0.0                 !
 ! D93   D(20,21,26,29)       -160.7362         -DE/DX =    0.0                 !
 ! D94   D(20,21,26,38)         82.0492         -DE/DX =    0.0                 !
 ! D95   D(23,21,26,28)       -158.8938         -DE/DX =    0.0                 !
 ! D96   D(23,21,26,29)         77.3749         -DE/DX =    0.0                 !
 ! D97   D(23,21,26,38)        -39.8397         -DE/DX =    0.0                 !
 ! D98   D(31,25,29,26)       -177.8289         -DE/DX =    0.0                 !
 ! D99   D(31,25,29,30)          0.5719         -DE/DX =    0.0                 !
 ! D100  D(21,26,28,16)       -162.6708         -DE/DX =    0.0                 !
 ! D101  D(21,26,28,39)        -44.1644         -DE/DX =    0.0                 !
 ! D102  D(21,26,28,40)         72.6158         -DE/DX =    0.0                 !
 ! D103  D(29,26,28,16)        -34.2266         -DE/DX =    0.0                 !
 ! D104  D(29,26,28,39)         84.2798         -DE/DX =    0.0                 !
 ! D105  D(29,26,28,40)       -158.94           -DE/DX =    0.0                 !
 ! D106  D(38,26,28,16)         77.1179         -DE/DX =    0.0                 !
 ! D107  D(38,26,28,39)       -164.3757         -DE/DX =    0.0                 !
 ! D108  D(38,26,28,40)        -47.5955         -DE/DX =    0.0                 !
 ! D109  D(21,26,29,25)        -33.8312         -DE/DX =    0.0                 !
 ! D110  D(21,26,29,30)        147.7639         -DE/DX =    0.0                 !
 ! D111  D(28,26,29,25)       -162.059          -DE/DX =    0.0                 !
 ! D112  D(28,26,29,30)         19.5361         -DE/DX =    0.0                 !
 ! D113  D(38,26,29,25)         85.4594         -DE/DX =    0.0                 !
 ! D114  D(38,26,29,30)        -92.9456         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   31       0.308 Angstoms.
 Leave Link  103 at Thu Aug  5 10:19:58 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.731805    0.536711    0.713096
      2          6           0        3.993090    0.160405   -0.099156
      3          6           0        3.664879   -0.415211   -1.472490
      4          1           0        2.997051   -1.269714   -1.419148
      5          1           0        4.578003   -0.748820   -1.953332
      6          1           0        3.209711    0.331210   -2.119005
      7          6           0        4.989899    1.308942   -0.197377
      8          1           0        5.219705    1.720659    0.780536
      9          1           0        4.623330    2.111741   -0.826774
     10          1           0        5.913878    0.940629   -0.630750
     11          6           0        1.812814    1.479533   -0.024654
     12          8           0        0.728714    1.135240   -0.451197
     13          7           0        1.936866   -0.657412    1.062771
     14          1           0        2.476355   -1.498210    0.926316
     15          1           0        1.702410   -0.637327    2.044370
     16         29           0        0.178762   -0.818618    0.057891
     17          1           0       -4.422348   -0.356238    0.061164
     18          1           0       -3.806957   -1.088949   -2.221699
     19          1           0       -3.676570    0.590578   -2.739939
     20          6           0       -4.165745   -0.082168   -2.039046
     21          6           0       -3.959814    0.376533   -0.597040
     22          1           0       -4.231699    2.463711   -1.082142
     23          6           0       -4.649543    1.725578   -0.401262
     24          1           0       -4.555566    2.100336    0.608258
     25          8           0       -3.026010    1.045521    2.007414
     26          6           0       -2.458439    0.456143   -0.238630
     27          1           0       -5.226372   -0.074882   -2.266033
     28          7           0       -1.622816   -0.601308   -0.835094
     29          6           0       -2.147170    0.450302    1.248779
     30          8           0       -1.138587   -0.046258    1.693100
     31          1           0       -2.735324    1.024482    2.922791
     32          1           0       -5.706400    1.628793   -0.627452
     33         17           0        0.286393   -3.081754   -0.237300
     34          1           0        4.461663   -0.620116    0.496688
     35          1           0        3.052172    1.043485    1.616132
     36          8           0        2.269466    2.686787   -0.167235
     37          1           0        1.643190    3.230277   -0.653522
     38          1           0       -2.064696    1.403479   -0.602681
     39          1           0       -2.075126   -1.500663   -0.752064
     40          1           0       -1.513414   -0.432676   -1.823059
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.546673   0.000000
     3  C    2.559994   1.524829   0.000000
     4  H    2.807133   2.186256   1.085825   0.000000
     5  H    3.488678   2.146342   1.084574   1.748167   0.000000
     6  H    2.879483   2.173165   1.087338   1.760108   1.751038
     7  C    2.554269   1.523947   2.520773   3.480465   2.736316
     8  H    2.756072   2.170907   3.472111   4.326793   3.739538
     9  H    2.903410   2.175855   2.778680   3.798675   3.074736
    10  H    3.477738   2.140274   2.757685   3.743671   2.527455
    11  C    1.509215   2.549363   3.019342   3.302331   4.041240
    12  O    2.392945   3.424965   3.473903   3.444719   4.541268
    13  N    1.476526   2.499390   3.077699   2.767459   4.010091
    14  H    2.061946   2.470441   2.887862   2.413409   3.642923
    15  H    2.051903   3.237018   4.033475   3.751262   4.925757
    16  Cu   2.963822   3.941097   3.828553   3.213704   4.837687
    17  H    7.239079   8.432805   8.231573   7.620580   9.231393
    18  H    7.349230   8.179657   7.539467   6.853560   8.396145
    19  H    7.279671   8.122959   7.517639   7.052829   8.399446
    20  C    7.452080   8.389792   7.858153   7.286988   8.769544
    21  C    6.820548   7.971404   7.715517   7.196108   8.717813
    22  H    7.444903   8.597594   8.414065   8.142903   9.417546
    23  C    7.559067   8.788410   8.652174   8.275161   9.678800
    24  H    7.453971   8.794503   8.844953   8.515260   9.904621
    25  O    5.923392   7.381654   7.681891   7.306087   8.759462
    26  C    5.277395   6.459809   6.306876   5.842480   7.341910
    27  H    8.519497   9.473605   8.933077   8.352815   9.832483
    28  N    4.759695   5.714911   5.329224   4.704366   6.302568
    29  C    4.909054   6.293151   6.475672   6.044775   7.544492
    30  O    4.034872   5.439577   5.764579   5.318500   6.816851
    31  H    5.916940   7.426328   7.896443   7.548239   8.966935
    32  H    8.613536   9.824223   9.628754   9.207507  10.638606
    33  Cl   4.469517   4.926488   4.477758   3.468130   5.177380
    34  H    2.092246   1.088027   2.134131   2.497498   2.456156
    35  H    1.083941   2.146478   3.470272   3.816655   4.275698
    36  O    2.368874   3.059105   3.643248   4.213142   4.508090
    37  H    3.210611   3.905569   4.248237   4.761202   5.112323
    38  H    5.048660   6.204477   6.073897   5.782202   7.112109
    39  H    5.422561   6.325242   5.885990   5.121067   6.802385
    40  H    5.039214   5.800446   5.190175   4.605223   6.101006
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.796012   0.000000
     8  H    3.791831   1.085650   0.000000
     9  H    2.615047   1.083974   1.758424   0.000000
    10  H    3.146239   1.084991   1.755577   1.753695   0.000000
    11  C    2.766997   3.186346   3.509043   2.990332   4.180490
    12  O    3.095706   4.272270   4.693494   4.032697   5.191921
    13  N    3.566679   3.843895   4.063485   4.296007   4.608511
    14  H    3.627474   3.932009   4.231825   4.551327   4.493213
    15  H    4.532517   4.429556   4.419133   4.932810   5.232845
    16  Cu   3.904822   5.266756   5.690454   5.396650   6.038273
    17  H    7.967060   9.561906   9.889398   9.418261  10.440219
    18  H    7.159680   9.339830   9.919070   9.124690  10.057084
    19  H    6.919082   9.060262   9.634030   8.652310   9.825880
    20  C    7.387464   9.442073   9.964282   9.139512  10.228794
    21  C    7.329428   9.007024   9.379124   8.759800   9.889851
    22  H    7.810072   9.335639   9.661818   8.865699  10.269190
    23  C    8.164728   9.650596   9.939756   9.290660  10.595031
    24  H    8.418272   9.612037   9.784159   9.290403  10.606099
    25  O    7.511444   8.317769   8.363783   8.226898   9.321615
    26  C    5.973218   7.497113   7.848031   7.296463   8.395485
    27  H    8.447131  10.515060  11.028421  10.191634  11.305334
    28  N    5.086387   6.912578   7.404181   6.809923   7.695524
    29  C    6.328690   7.332556   7.490254   7.273786   8.291776
    30  O    5.795026   6.555060   6.662031   6.648791   7.490761
    31  H    7.825840   8.336392   8.267794   8.330136   9.351117
    32  H    9.132660  10.709718  11.016835  10.342934  11.640638
    33  Cl   4.871850   6.434499   6.959651   6.791826   6.928417
    34  H    3.051927   2.117079   2.476777   3.039857   2.411632
    35  H    3.805706   2.667221   2.419708   3.094753   3.639838
    36  O    3.200345   3.049609   3.245857   2.511244   4.067635
    37  H    3.606414   3.885878   4.138469   3.187847   4.845801
    38  H    5.591812   7.066860   7.421347   6.729156   7.992037
    39  H    5.757933   7.623394   8.120366   7.610806   8.354569
    40  H    4.793643   6.925977   7.533290   6.717609   7.646715
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.214804   0.000000
    13  N    2.400919   2.639191   0.000000
    14  H    3.195556   3.447731   1.008270   0.000000
    15  H    2.962118   3.212153   1.009411   1.609395   0.000000
    16  Cu   2.821070   2.092649   2.031429   2.548517   2.510074
    17  H    6.500359   5.387064   6.444651   7.045898   6.443972
    18  H    6.557890   5.352943   6.630646   7.039708   6.982581
    19  H    6.188404   4.994149   6.894109   7.460760   7.302793
    20  C    6.499220   5.287635   6.869792   7.410536   7.170616
    21  C    5.904868   4.751758   6.212476   6.874558   6.329751
    22  H    6.214742   5.173840   7.238318   8.045415   7.389531
    23  C    6.477996   5.410789   7.155615   7.933076   7.204981
    24  H    6.429793   5.475168   7.068482   7.905606   6.979935
    25  O    5.266107   4.488960   5.331273   6.157544   5.019094
    26  C    4.397353   3.265624   4.717240   5.434039   4.870362
    27  H    7.549180   6.342008   7.920369   8.458661   8.179483
    28  N    4.097593   2.948334   4.034399   4.550846   4.398834
    29  C    4.285139   3.410244   4.235679   5.027689   4.078623
    30  O    3.740252   3.079084   3.198318   3.970381   2.923015
    31  H    5.438756   4.836902   5.302623   6.124662   4.819411
    32  H    7.544814   6.456419   8.154943   8.896618   8.195389
    33  Cl   4.814615   4.245520   3.208065   2.942371   3.631302
    34  H    3.420047   4.232573   2.587748   2.212935   3.163715
    35  H    2.101980   3.111386   2.107882   2.695853   2.197811
    36  O    1.298585   2.204960   3.578716   4.330457   4.032677
    37  H    1.867981   2.294860   4.259816   5.054566   4.715982
    38  H    3.921094   2.810344   4.799323   5.601675   5.036155
    39  H    4.952451   3.860055   4.483390   4.851077   4.778617
    40  H    4.237287   3.060638   4.503660   4.961117   5.033927
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.624285   0.000000
    18  H    4.599517   2.475285   0.000000
    19  H    4.967621   3.049397   1.762493   0.000000
    20  C    4.879984   2.133504   1.084296   1.087718   0.000000
    21  C    4.357193   1.088174   2.193289   2.172109   1.527153
    22  H    5.614759   3.048870   3.755048   2.562242   2.720573
    23  C    5.476887   2.144625   3.456228   2.775665   2.486835
    24  H    5.589012   2.520281   4.329042   3.776562   3.453043
    25  O    4.188820   2.775352   4.801171   4.813269   4.352531
    26  C    2.944107   2.146340   2.852783   2.785401   2.538932
    27  H    5.930365   2.478197   1.745003   1.751945   1.084668
    28  N    2.022456   2.949697   2.632667   3.044163   2.861031
    29  C    2.904880   2.690236   4.143477   4.274180   3.894608
    30  O    2.237377   3.679998   4.851088   5.147694   4.805611
    31  H    4.482920   3.597408   5.663989   5.756798   5.281156
    32  H    6.410510   2.462383   3.679080   3.108167   2.700668
    33  Cl   2.284843   5.448831   4.966349   5.954351   5.662626
    34  H    4.309895   8.898593   8.716623   8.841514   9.008414
    35  H    3.761918   7.761803   8.143946   8.028477   8.168583
    36  O    4.087737   7.354763   7.443112   6.809423   7.251395
    37  H    4.363968   7.082699   7.128744   6.294521   6.829034
    38  H    3.226015   3.015927   3.445126   2.797645   2.946982
    39  H    2.490225   2.735050   2.308370   3.299932   2.835337
    40  H    2.559372   3.466704   2.418666   2.562608   2.684095
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.159990   0.000000
    23  C    1.527737   1.087673   0.000000
    24  H    2.186129   1.759086   1.080927   0.000000
    25  O    2.846527   3.606980   2.983296   2.325901   0.000000
    26  C    1.545614   2.808255   2.537490   2.796164   2.390443
    27  H    2.143240   2.972445   2.655515   3.666483   4.935508
    28  N    2.544485   4.032573   3.842355   4.240657   3.572233
    29  C    2.588082   3.719176   3.257428   2.988855   1.304673
    30  O    3.658253   4.854818   4.455622   4.178576   2.202984
    31  H    3.782648   4.511098   3.899372   3.134934   0.960654
    32  H    2.149335   1.754587   1.085115   1.753211   3.803579
    33  Cl   5.488117   7.202714   6.892082   7.142380   5.748492
    34  H    8.550487   9.358271   9.451068   9.419328   7.818049
    35  H    7.383150   7.896359   7.990716   7.746639   6.090763
    36  O    6.657773   6.569015   6.989376   6.893938   5.955243
    37  H    6.288140   5.940173   6.475048   6.425997   5.801307
    38  H    2.155487   2.459650   2.612615   2.855944   2.804435
    39  H    2.664572   4.525043   4.142381   4.579329   3.873236
    40  H    2.853562   4.040679   4.063850   4.645658   4.375562
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.471859   0.000000
    28  N    1.473851   3.912841   0.000000
    29  C    1.519641   4.702255   2.392354   0.000000
    30  O    2.392905   5.690829   2.633310   1.208814   0.000000
    31  H    3.224013   5.859847   4.242943   1.864920   2.282147
    32  H    3.474988   2.412029   4.657480   4.192517   5.390331
    33  Cl   4.477814   6.599061   3.186698   4.539392   3.869270
    34  H    7.041792  10.089000   6.228554   6.737070   5.755303
    35  H    5.843966   9.211744   5.528957   5.245948   4.330811
    36  O    5.228188   8.259500   5.138820   5.149139   4.748180
    37  H    4.969036   7.791993   5.037938   5.070882   4.897000
    38  H    1.088583   3.866327   2.066022   2.084047   2.868802
    39  H    2.059036   3.775619   1.010107   2.795502   2.995201
    40  H    2.047800   3.756367   1.008207   3.258449   3.557133
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.668694   0.000000
    33  Cl   5.998177   7.632499   0.000000
    34  H    7.770927  10.474292   4.902172   0.000000
    35  H    5.933197   9.060288   5.301165   2.450997   0.000000
    36  O    6.112238   8.058882   6.100292   4.022702   2.548228
    37  H    6.068520   7.522095   6.469612   4.908390   3.452334
    38  H    3.608647   3.648752   5.077247   6.920759   5.588833
    39  H    4.507414   4.795328   2.888184   6.713000   6.194371
    40  H    5.112678   4.822889   3.573731   6.412325   5.903530
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.961289   0.000000
    38  H    4.541085   4.133787   0.000000
    39  H    6.062363   6.018088   2.908000   0.000000
    40  H    5.175228   4.974857   2.272598   1.613427   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.69D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.723870   -0.639274    0.649190
      2          6           0       -3.981420   -0.179794   -0.125178
      3          6           0       -3.646564    0.554494   -1.418930
      4          1           0       -2.986219    1.401696   -1.260158
      5          1           0       -4.558372    0.935389   -1.865947
      6          1           0       -3.179959   -0.108097   -2.143883
      7          6           0       -4.967944   -1.316132   -0.365838
      8          1           0       -5.202468   -1.840795    0.555228
      9          1           0       -4.589613   -2.037348   -1.081179
     10          1           0       -5.891286   -0.906389   -0.761763
     11          6           0       -1.791110   -1.482949   -0.185017
     12          8           0       -0.706368   -1.083474   -0.558518
     13          7           0       -1.941659    0.511547    1.143039
     14          1           0       -2.486863    1.358638    1.100632
     15          1           0       -1.715188    0.378726    2.117708
     16         29           0       -0.176666    0.801513    0.180010
     17          1           0        4.427889    0.374884    0.171591
     18          1           0        3.825457    1.364572   -2.015788
     19          1           0        3.713123   -0.243890   -2.727555
     20          6           0        4.190950    0.345952   -1.948518
     21          6           0        3.976839   -0.279362   -0.571806
     22          1           0        4.269812   -2.293665   -1.294515
     23          6           0        4.675944   -1.637061   -0.528382
     24          1           0        4.576676   -2.127733    0.429633
     25          8           0        3.026994   -1.254393    1.928159
     26          6           0        2.473248   -0.411008   -0.238933
     27          1           0        5.253445    0.372803   -2.165054
     28          7           0        1.633967    0.702812   -0.715641
     29          6           0        2.149627   -0.581019    1.236084
     30          8           0        1.133366   -0.146943    1.726006
     31          1           0        2.728572   -1.342406    2.837034
     32          1           0        5.733810   -1.506972   -0.732023
     33         17           0       -0.300372    3.082804    0.149815
     34          1           0       -4.461288    0.522481    0.553305
     35          1           0       -3.047549   -1.250252    1.483975
     36          8           0       -2.236666   -2.668555   -0.471620
     37          1           0       -1.601954   -3.147081   -1.012204
     38          1           0        2.090303   -1.312183   -0.714591
     39          1           0        2.078196    1.589548   -0.524133
     40          1           0        1.534140    0.649849   -1.717495
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5146771      0.1984610      0.1723844
 Leave Link  202 at Thu Aug  5 10:19:58 2021, MaxMem=  4294967296 cpu:         0.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.37934-102.75126 -39.75342 -34.83922 -34.82150
 Alpha  occ. eigenvalues --  -34.79888 -19.77341 -19.76450 -19.73308 -19.71725
 Alpha  occ. eigenvalues --  -14.85918 -14.85686 -10.78017 -10.77107 -10.66790
 Alpha  occ. eigenvalues --  -10.66484 -10.61648 -10.60850 -10.58041 -10.57695
 Alpha  occ. eigenvalues --  -10.57549 -10.57088  -9.82778  -7.47849  -7.47523
 Alpha  occ. eigenvalues --   -7.47511  -4.78177  -3.24558  -3.21119  -3.16574
 Alpha  occ. eigenvalues --   -1.32146  -1.31075  -1.22387  -1.21113  -1.08780
 Alpha  occ. eigenvalues --   -1.08553  -0.94381  -0.93619  -0.87078  -0.86066
 Alpha  occ. eigenvalues --   -0.85744  -0.80433  -0.79598  -0.75920  -0.74826
 Alpha  occ. eigenvalues --   -0.70242  -0.69545  -0.67224  -0.65730  -0.64671
 Alpha  occ. eigenvalues --   -0.64071  -0.63178  -0.61076  -0.59647  -0.59197
 Alpha  occ. eigenvalues --   -0.58613  -0.57766  -0.56839  -0.55378  -0.54820
 Alpha  occ. eigenvalues --   -0.54504  -0.54214  -0.53718  -0.53487  -0.52197
 Alpha  occ. eigenvalues --   -0.51742  -0.51216  -0.49066  -0.47976  -0.47617
 Alpha  occ. eigenvalues --   -0.46619  -0.46559  -0.45452  -0.44760  -0.44194
 Alpha  occ. eigenvalues --   -0.43694  -0.43066  -0.42030  -0.41588  -0.41309
 Alpha  occ. eigenvalues --   -0.41076  -0.40612  -0.39834  -0.39396  -0.34895
 Alpha  occ. eigenvalues --   -0.34657  -0.34531
 Alpha virt. eigenvalues --   -0.00364   0.00207   0.01217   0.01529   0.01750
 Alpha virt. eigenvalues --    0.02003   0.02757   0.03197   0.03344   0.04195
 Alpha virt. eigenvalues --    0.04505   0.04809   0.05228   0.05445   0.05851
 Alpha virt. eigenvalues --    0.05943   0.06486   0.06995   0.07573   0.07672
 Alpha virt. eigenvalues --    0.08232   0.08488   0.08882   0.09345   0.09544
 Alpha virt. eigenvalues --    0.09902   0.10185   0.10740   0.10860   0.11131
 Alpha virt. eigenvalues --    0.11934   0.12244   0.12380   0.12731   0.12982
 Alpha virt. eigenvalues --    0.13106   0.13489   0.13773   0.13943   0.14219
 Alpha virt. eigenvalues --    0.14736   0.14758   0.15177   0.15578   0.15789
 Alpha virt. eigenvalues --    0.15912   0.16183   0.16293   0.16489   0.16820
 Alpha virt. eigenvalues --    0.17081   0.17214   0.17663   0.18013   0.18205
 Alpha virt. eigenvalues --    0.18407   0.18504   0.19203   0.19290   0.19910
 Alpha virt. eigenvalues --    0.20046   0.20228   0.20566   0.20660   0.21087
 Alpha virt. eigenvalues --    0.21235   0.21644   0.21906   0.22278   0.22541
 Alpha virt. eigenvalues --    0.23043   0.23544   0.23702   0.24034   0.24491
 Alpha virt. eigenvalues --    0.24561   0.24872   0.25171   0.25733   0.26125
 Alpha virt. eigenvalues --    0.26330   0.26804   0.27240   0.27775   0.28192
 Alpha virt. eigenvalues --    0.28535   0.28994   0.29180   0.29564   0.29888
 Alpha virt. eigenvalues --    0.30141   0.30476   0.30912   0.31129   0.31976
 Alpha virt. eigenvalues --    0.32168   0.32447   0.32793   0.33084   0.33596
 Alpha virt. eigenvalues --    0.33818   0.34282   0.34504   0.35019   0.35716
 Alpha virt. eigenvalues --    0.35770   0.36140   0.36610   0.36927   0.37376
 Alpha virt. eigenvalues --    0.37645   0.38342   0.38548   0.38987   0.39389
 Alpha virt. eigenvalues --    0.40144   0.40749   0.40838   0.41404   0.41885
 Alpha virt. eigenvalues --    0.42762   0.43092   0.43285   0.43985   0.44469
 Alpha virt. eigenvalues --    0.44824   0.45281   0.46360   0.46569   0.47440
 Alpha virt. eigenvalues --    0.47938   0.48724   0.49035   0.49705   0.51257
 Alpha virt. eigenvalues --    0.51576   0.51702   0.52406   0.52740   0.53461
 Alpha virt. eigenvalues --    0.54689   0.55237   0.56383   0.57060   0.57612
 Alpha virt. eigenvalues --    0.57929   0.58038   0.58621   0.60257   0.60957
 Alpha virt. eigenvalues --    0.61813   0.62022   0.62794   0.62831   0.64255
 Alpha virt. eigenvalues --    0.64954   0.65707   0.66669   0.67380   0.68089
 Alpha virt. eigenvalues --    0.68504   0.69137   0.69989   0.70580   0.71965
 Alpha virt. eigenvalues --    0.72723   0.73122   0.73622   0.74323   0.74948
 Alpha virt. eigenvalues --    0.75230   0.75918   0.76318   0.76432   0.77138
 Alpha virt. eigenvalues --    0.77499   0.77983   0.78422   0.78942   0.79239
 Alpha virt. eigenvalues --    0.80036   0.80823   0.81563   0.82340   0.82505
 Alpha virt. eigenvalues --    0.82822   0.83675   0.84566   0.85308   0.86068
 Alpha virt. eigenvalues --    0.86292   0.86933   0.87775   0.88824   0.89381
 Alpha virt. eigenvalues --    0.91245   0.92809   0.93252   0.94806   0.95923
 Alpha virt. eigenvalues --    0.97831   0.99158   1.00092   1.00974   1.02991
 Alpha virt. eigenvalues --    1.03717   1.04457   1.06134   1.07402   1.08686
 Alpha virt. eigenvalues --    1.08889   1.09223   1.10476   1.11228   1.12288
 Alpha virt. eigenvalues --    1.14681   1.15911   1.16550   1.17548   1.18519
 Alpha virt. eigenvalues --    1.20302   1.20756   1.22753   1.23433   1.24804
 Alpha virt. eigenvalues --    1.25059   1.25841   1.27387   1.28066   1.28171
 Alpha virt. eigenvalues --    1.29594   1.30416   1.32101   1.32762   1.33863
 Alpha virt. eigenvalues --    1.35084   1.36155   1.37153   1.38660   1.39578
 Alpha virt. eigenvalues --    1.42861   1.44140   1.46694   1.48232   1.50500
 Alpha virt. eigenvalues --    1.51132   1.52220   1.53294   1.53962   1.55485
 Alpha virt. eigenvalues --    1.55886   1.56638   1.57067   1.57564   1.58402
 Alpha virt. eigenvalues --    1.60087   1.61016   1.61904   1.62777   1.63637
 Alpha virt. eigenvalues --    1.64528   1.65339   1.65821   1.66165   1.67794
 Alpha virt. eigenvalues --    1.68129   1.68513   1.69524   1.69751   1.70569
 Alpha virt. eigenvalues --    1.71603   1.71958   1.73095   1.73287   1.73786
 Alpha virt. eigenvalues --    1.75225   1.75861   1.76406   1.77198   1.77716
 Alpha virt. eigenvalues --    1.79202   1.81177   1.81833   1.82424   1.83753
 Alpha virt. eigenvalues --    1.84080   1.85340   1.86141   1.86997   1.87911
 Alpha virt. eigenvalues --    1.88128   1.89422   1.90822   1.91368   1.93053
 Alpha virt. eigenvalues --    1.93569   1.95358   1.95823   1.96873   1.97393
 Alpha virt. eigenvalues --    1.98097   1.98841   2.00651   2.02025   2.03105
 Alpha virt. eigenvalues --    2.06237   2.06277   2.06732   2.08411   2.09781
 Alpha virt. eigenvalues --    2.10929   2.11657   2.12533   2.13120   2.14949
 Alpha virt. eigenvalues --    2.16088   2.16814   2.18194   2.19268   2.20134
 Alpha virt. eigenvalues --    2.20650   2.22900   2.23602   2.25618   2.27049
 Alpha virt. eigenvalues --    2.27479   2.29158   2.30050   2.30444   2.30932
 Alpha virt. eigenvalues --    2.32705   2.34758   2.35078   2.39236   2.40108
 Alpha virt. eigenvalues --    2.41245   2.43599   2.44400   2.45284   2.47728
 Alpha virt. eigenvalues --    2.49982   2.50994   2.51860   2.54053   2.55395
 Alpha virt. eigenvalues --    2.58810   2.59368   2.60891   2.62232   2.62547
 Alpha virt. eigenvalues --    2.63354   2.64040   2.64159   2.65182   2.65701
 Alpha virt. eigenvalues --    2.66598   2.67181   2.67941   2.68199   2.69304
 Alpha virt. eigenvalues --    2.71371   2.72118   2.73619   2.74136   2.74745
 Alpha virt. eigenvalues --    2.75582   2.75846   2.76854   2.77584   2.79023
 Alpha virt. eigenvalues --    2.80233   2.81723   2.83505   2.85189   2.85457
 Alpha virt. eigenvalues --    2.86445   2.86719   2.87927   2.89538   2.90529
 Alpha virt. eigenvalues --    2.92031   2.92653   2.95226   2.96639   2.98018
 Alpha virt. eigenvalues --    2.99686   3.00648   3.02996   3.03589   3.04840
 Alpha virt. eigenvalues --    3.06602   3.07894   3.08926   3.10284   3.10994
 Alpha virt. eigenvalues --    3.12891   3.13038   3.15080   3.17408   3.17812
 Alpha virt. eigenvalues --    3.18001   3.19764   3.19954   3.22172   3.25624
 Alpha virt. eigenvalues --    3.27415   3.28801   3.32469   3.33421   3.34515
 Alpha virt. eigenvalues --    3.36849   3.38245   3.38821   3.39496   3.41039
 Alpha virt. eigenvalues --    3.42770   3.48989   3.50634   3.59458   3.62205
 Alpha virt. eigenvalues --    3.71055   3.72654   3.74896   3.76907   3.82910
 Alpha virt. eigenvalues --    3.85850   3.94549   3.94819   3.95418   3.95465
 Alpha virt. eigenvalues --    3.98143   3.98362   3.99805   4.00389   4.00539
 Alpha virt. eigenvalues --    4.01480   4.01743   4.03768   4.04022   4.06809
 Alpha virt. eigenvalues --    4.08050   4.09062   4.09852   4.11839   4.15593
 Alpha virt. eigenvalues --    4.23473   4.23922   4.26425   4.28365   4.33536
 Alpha virt. eigenvalues --    4.40225   4.42788   4.46528   4.46775   4.49075
 Alpha virt. eigenvalues --    4.51395   4.88246   4.90291   4.99160   4.99249
 Alpha virt. eigenvalues --    5.19293   5.21220   5.27614   5.28739   5.47297
 Alpha virt. eigenvalues --    5.48774   5.61297   5.61658   5.85693   5.86138
 Alpha virt. eigenvalues --    6.11975   6.13372   7.62319   7.65773   7.68902
 Alpha virt. eigenvalues --    7.74155   7.78838  10.06873  10.14782  10.21158
 Alpha virt. eigenvalues --   10.30379  24.20758  24.21635  24.24781  24.26623
 Alpha virt. eigenvalues --   24.27212  24.30158  24.41499  24.42137  24.42743
 Alpha virt. eigenvalues --   24.43282  26.29854  26.52428  26.77973  33.00455
 Alpha virt. eigenvalues --   36.10565  36.12863  43.73546  43.78466  43.85162
 Alpha virt. eigenvalues --   50.49022  50.50399  50.61187  50.62787 185.53430
 Alpha virt. eigenvalues --  217.11599 982.32578
  Beta  occ. eigenvalues -- -325.37930-102.75054 -39.72413 -34.79847 -34.79366
  Beta  occ. eigenvalues --  -34.78973 -19.77338 -19.76449 -19.73170 -19.71702
  Beta  occ. eigenvalues --  -14.85707 -14.85467 -10.78018 -10.77106 -10.66793
  Beta  occ. eigenvalues --  -10.66489 -10.61648 -10.60842 -10.58041 -10.57694
  Beta  occ. eigenvalues --  -10.57548 -10.57087  -9.82707  -7.47606  -7.47481
  Beta  occ. eigenvalues --   -7.47471  -4.71681  -3.14175  -3.13436  -3.12644
  Beta  occ. eigenvalues --   -1.32062  -1.31061  -1.22203  -1.21079  -1.08435
  Beta  occ. eigenvalues --   -1.08214  -0.94314  -0.93538  -0.86604  -0.85983
  Beta  occ. eigenvalues --   -0.85669  -0.80431  -0.79583  -0.75791  -0.74765
  Beta  occ. eigenvalues --   -0.70175  -0.69497  -0.66365  -0.65494  -0.64387
  Beta  occ. eigenvalues --   -0.63903  -0.60956  -0.59489  -0.59318  -0.58327
  Beta  occ. eigenvalues --   -0.57553  -0.56669  -0.54452  -0.54176  -0.53813
  Beta  occ. eigenvalues --   -0.52756  -0.52628  -0.51717  -0.51236  -0.50818
  Beta  occ. eigenvalues --   -0.50739  -0.48812  -0.47917  -0.47608  -0.46765
  Beta  occ. eigenvalues --   -0.46393  -0.45407  -0.45025  -0.44197  -0.43644
  Beta  occ. eigenvalues --   -0.43325  -0.41898  -0.41514  -0.41462  -0.41120
  Beta  occ. eigenvalues --   -0.40524  -0.39847  -0.39349  -0.37562  -0.34411
  Beta  occ. eigenvalues --   -0.34295
  Beta virt. eigenvalues --   -0.04054  -0.00294   0.00233   0.01229   0.01533
  Beta virt. eigenvalues --    0.01761   0.02011   0.02772   0.03216   0.03348
  Beta virt. eigenvalues --    0.04206   0.04511   0.04822   0.05251   0.05457
  Beta virt. eigenvalues --    0.05882   0.05951   0.06536   0.07013   0.07579
  Beta virt. eigenvalues --    0.07676   0.08265   0.08495   0.08915   0.09359
  Beta virt. eigenvalues --    0.09563   0.09917   0.10242   0.10747   0.10883
  Beta virt. eigenvalues --    0.11149   0.11946   0.12262   0.12395   0.12741
  Beta virt. eigenvalues --    0.13007   0.13174   0.13502   0.13815   0.13979
  Beta virt. eigenvalues --    0.14249   0.14744   0.14768   0.15185   0.15600
  Beta virt. eigenvalues --    0.15850   0.15931   0.16200   0.16301   0.16507
  Beta virt. eigenvalues --    0.16864   0.17086   0.17254   0.17691   0.18039
  Beta virt. eigenvalues --    0.18225   0.18438   0.18531   0.19219   0.19300
  Beta virt. eigenvalues --    0.20010   0.20065   0.20248   0.20581   0.20747
  Beta virt. eigenvalues --    0.21114   0.21248   0.21674   0.21936   0.22303
  Beta virt. eigenvalues --    0.22582   0.23064   0.23574   0.23753   0.24082
  Beta virt. eigenvalues --    0.24503   0.24611   0.24906   0.25202   0.25826
  Beta virt. eigenvalues --    0.26173   0.26360   0.26828   0.27271   0.27817
  Beta virt. eigenvalues --    0.28283   0.28570   0.29006   0.29206   0.29589
  Beta virt. eigenvalues --    0.29927   0.30159   0.30530   0.30947   0.31161
  Beta virt. eigenvalues --    0.32027   0.32214   0.32474   0.32822   0.33115
  Beta virt. eigenvalues --    0.33651   0.33879   0.34309   0.34521   0.35097
  Beta virt. eigenvalues --    0.35779   0.35815   0.36206   0.36629   0.36949
  Beta virt. eigenvalues --    0.37456   0.37688   0.38385   0.38615   0.39008
  Beta virt. eigenvalues --    0.39453   0.40179   0.40775   0.40858   0.41440
  Beta virt. eigenvalues --    0.41920   0.42833   0.43121   0.43304   0.44019
  Beta virt. eigenvalues --    0.44566   0.44863   0.45332   0.46409   0.46590
  Beta virt. eigenvalues --    0.47475   0.47962   0.48847   0.49086   0.49758
  Beta virt. eigenvalues --    0.51339   0.51656   0.51785   0.52424   0.52821
  Beta virt. eigenvalues --    0.53518   0.54821   0.55279   0.56497   0.57131
  Beta virt. eigenvalues --    0.57695   0.58011   0.58138   0.58676   0.60316
  Beta virt. eigenvalues --    0.60991   0.61844   0.62054   0.62821   0.62871
  Beta virt. eigenvalues --    0.64294   0.64987   0.65753   0.66711   0.67435
  Beta virt. eigenvalues --    0.68120   0.68551   0.69214   0.70039   0.70616
  Beta virt. eigenvalues --    0.72008   0.72755   0.73189   0.73656   0.74338
  Beta virt. eigenvalues --    0.75101   0.75262   0.75927   0.76342   0.76482
  Beta virt. eigenvalues --    0.77160   0.77612   0.78075   0.78457   0.78982
  Beta virt. eigenvalues --    0.79284   0.80077   0.80875   0.81585   0.82363
  Beta virt. eigenvalues --    0.82539   0.82858   0.83874   0.84581   0.85323
  Beta virt. eigenvalues --    0.86107   0.86324   0.86978   0.87796   0.88846
  Beta virt. eigenvalues --    0.89760   0.91282   0.92859   0.93327   0.94897
  Beta virt. eigenvalues --    0.96085   0.97895   0.99282   1.00227   1.01188
  Beta virt. eigenvalues --    1.03094   1.03800   1.04579   1.06314   1.07516
  Beta virt. eigenvalues --    1.08732   1.09060   1.09400   1.10588   1.11373
  Beta virt. eigenvalues --    1.12355   1.14907   1.15994   1.16577   1.17659
  Beta virt. eigenvalues --    1.18670   1.20377   1.20891   1.22777   1.23474
  Beta virt. eigenvalues --    1.24838   1.25137   1.25919   1.27472   1.28109
  Beta virt. eigenvalues --    1.28252   1.29709   1.30485   1.32114   1.32858
  Beta virt. eigenvalues --    1.33923   1.35126   1.36241   1.37216   1.38699
  Beta virt. eigenvalues --    1.39695   1.43009   1.44221   1.46801   1.48424
  Beta virt. eigenvalues --    1.50548   1.51411   1.52283   1.53404   1.54076
  Beta virt. eigenvalues --    1.55527   1.55930   1.56656   1.57090   1.57701
  Beta virt. eigenvalues --    1.58466   1.60304   1.61038   1.61954   1.63109
  Beta virt. eigenvalues --    1.63672   1.64588   1.65490   1.65860   1.66331
  Beta virt. eigenvalues --    1.67832   1.68152   1.68685   1.69568   1.69809
  Beta virt. eigenvalues --    1.70612   1.71645   1.71986   1.73155   1.73326
  Beta virt. eigenvalues --    1.73829   1.75330   1.75990   1.76488   1.77321
  Beta virt. eigenvalues --    1.77771   1.79246   1.81230   1.82013   1.82468
  Beta virt. eigenvalues --    1.83872   1.84221   1.85380   1.86214   1.87059
  Beta virt. eigenvalues --    1.87990   1.88564   1.89470   1.90922   1.91405
  Beta virt. eigenvalues --    1.93139   1.93800   1.95525   1.95966   1.96927
  Beta virt. eigenvalues --    1.97697   1.98337   1.99046   2.00788   2.02121
  Beta virt. eigenvalues --    2.03426   2.06349   2.06565   2.06860   2.08530
  Beta virt. eigenvalues --    2.09921   2.10982   2.11799   2.12756   2.13253
  Beta virt. eigenvalues --    2.15051   2.16177   2.16877   2.18367   2.19396
  Beta virt. eigenvalues --    2.20199   2.20734   2.23004   2.23661   2.25745
  Beta virt. eigenvalues --    2.27236   2.27691   2.29195   2.30297   2.30741
  Beta virt. eigenvalues --    2.31173   2.32904   2.35175   2.36296   2.40013
  Beta virt. eigenvalues --    2.40423   2.41801   2.43663   2.44584   2.45437
  Beta virt. eigenvalues --    2.47862   2.50208   2.51721   2.51913   2.54180
  Beta virt. eigenvalues --    2.55546   2.58831   2.59474   2.60959   2.62301
  Beta virt. eigenvalues --    2.62830   2.63367   2.64139   2.64189   2.65288
  Beta virt. eigenvalues --    2.65728   2.66642   2.67231   2.67963   2.68286
  Beta virt. eigenvalues --    2.69446   2.71493   2.72263   2.73729   2.74235
  Beta virt. eigenvalues --    2.74850   2.75659   2.75858   2.76953   2.77686
  Beta virt. eigenvalues --    2.79393   2.80277   2.81763   2.83534   2.85214
  Beta virt. eigenvalues --    2.85489   2.86487   2.86758   2.88007   2.89609
  Beta virt. eigenvalues --    2.90580   2.92065   2.92753   2.95260   2.96780
  Beta virt. eigenvalues --    2.98093   2.99786   3.00703   3.03110   3.03633
  Beta virt. eigenvalues --    3.04897   3.06662   3.07990   3.09101   3.10358
  Beta virt. eigenvalues --    3.11096   3.12961   3.13056   3.15114   3.17436
  Beta virt. eigenvalues --    3.17841   3.18034   3.19846   3.20023   3.22282
  Beta virt. eigenvalues --    3.25685   3.27462   3.28929   3.32517   3.33437
  Beta virt. eigenvalues --    3.34552   3.36894   3.38327   3.38892   3.39553
  Beta virt. eigenvalues --    3.41119   3.42857   3.49086   3.50661   3.59491
  Beta virt. eigenvalues --    3.62217   3.71157   3.72752   3.75033   3.76971
  Beta virt. eigenvalues --    3.83001   3.85896   3.94562   3.94832   3.95436
  Beta virt. eigenvalues --    3.95489   3.98167   3.98373   3.99984   4.00412
  Beta virt. eigenvalues --    4.00615   4.01638   4.02281   4.04192   4.06793
  Beta virt. eigenvalues --    4.07749   4.08709   4.10887   4.12528   4.14364
  Beta virt. eigenvalues --    4.20117   4.23761   4.24722   4.26915   4.28496
  Beta virt. eigenvalues --    4.35163   4.40553   4.42947   4.46569   4.46788
  Beta virt. eigenvalues --    4.49325   4.51706   4.88374   4.90410   4.99272
  Beta virt. eigenvalues --    4.99361   5.19291   5.21225   5.27639   5.28838
  Beta virt. eigenvalues --    5.47466   5.48938   5.61309   5.61681   5.85734
  Beta virt. eigenvalues --    5.86152   6.12029   6.13459   7.64162   7.67650
  Beta virt. eigenvalues --    7.70665   7.76103   7.89518  10.06983  10.17154
  Beta virt. eigenvalues --   10.24185  10.33909  24.20757  24.21635  24.24779
  Beta virt. eigenvalues --   24.26626  24.27213  24.30158  24.41500  24.42139
  Beta virt. eigenvalues --   24.42745  24.43282  26.29890  26.52464  26.78137
  Beta virt. eigenvalues --   33.03293  36.10745  36.13047  43.75401  43.80790
  Beta virt. eigenvalues --   43.87861  50.49026  50.50423  50.61273  50.62806
  Beta virt. eigenvalues --  185.54434 217.11652 982.32766
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   26.741076 -11.197716   2.528584   0.139253   0.103786  -0.159918
     2  C  -11.197716  13.894738  -2.179084  -0.173423  -0.175088   0.206337
     3  C    2.528584  -2.179084   6.864244   0.438911   0.463327   0.279183
     4  H    0.139253  -0.173423   0.438911   0.637290  -0.004450  -0.071197
     5  H    0.103786  -0.175088   0.463327  -0.004450   0.486971  -0.032372
     6  H   -0.159918   0.206337   0.279183  -0.071197  -0.032372   0.551305
     7  C   -0.156295  -0.214621  -0.264967  -0.004792  -0.003276  -0.009167
     8  H   -0.019118  -0.026463   0.008796  -0.004448  -0.000142  -0.004042
     9  H    0.125735  -0.010089  -0.017552  -0.000535   0.005763   0.008304
    10  H   -0.052467  -0.037530  -0.001047   0.004461  -0.003030   0.000749
    11  C   -7.754719   2.851408  -0.974988  -0.055417  -0.022501  -0.011106
    12  O    0.030238  -0.050155   0.037112   0.005028  -0.000099  -0.000446
    13  N   -2.923899   1.463457  -0.209147   0.003829   0.000327  -0.006145
    14  H   -0.027865   0.060245   0.015757   0.002162   0.000707   0.006542
    15  H    0.051183  -0.030515   0.014548   0.002072   0.000119  -0.001446
    16  Cu  -1.159745   0.824192  -0.205935  -0.046916  -0.009981   0.036150
    17  H    0.002772  -0.000762   0.000054   0.000234  -0.000007  -0.000020
    18  H    0.004897  -0.001338   0.000685   0.001169   0.000039  -0.000111
    19  H    0.006430  -0.001650   0.000280   0.000074  -0.000012  -0.000002
    20  C   -0.020528   0.005618  -0.001101  -0.001920  -0.000019   0.000522
    21  C   -0.042831   0.002851  -0.001568   0.001497  -0.000044  -0.000663
    22  H   -0.000336   0.000315  -0.000002   0.000080   0.000003  -0.000021
    23  C   -0.003478   0.001009   0.000537  -0.000156   0.000024   0.000120
    24  H   -0.000499   0.000117  -0.000007  -0.000009   0.000003  -0.000031
    25  O   -0.000975  -0.000309   0.000041   0.000062  -0.000001  -0.000005
    26  C    0.072104  -0.100989   0.009815   0.017361  -0.002204  -0.004454
    27  H   -0.002425   0.000516  -0.000094  -0.000142   0.000000   0.000029
    28  N   -0.194652   0.041604  -0.010304  -0.005501  -0.000569  -0.002988
    29  C   -0.158157   0.103936  -0.023716  -0.020556   0.000678   0.005517
    30  O    0.022927  -0.010394   0.002179   0.001714  -0.000024  -0.000591
    31  H   -0.004657   0.001587  -0.000411  -0.000201  -0.000002   0.000093
    32  H    0.000626  -0.000134   0.000021   0.000007  -0.000001  -0.000001
    33  Cl   0.263051  -0.078113   0.040040   0.053572   0.003106  -0.004105
    34  H   -0.267840   0.720353  -0.191618  -0.024078  -0.008703   0.018429
    35  H    1.116896  -0.432354   0.104730   0.013331   0.002511  -0.007685
    36  O   -0.196078   0.053046  -0.038327   0.000577  -0.001418   0.007642
    37  H   -0.063333   0.036876  -0.013445  -0.000171  -0.000060  -0.000233
    38  H    0.018414  -0.020423   0.002811   0.000474  -0.000189  -0.000971
    39  H   -0.026198   0.010346  -0.009137  -0.006604  -0.000334   0.000154
    40  H    0.007081  -0.002911   0.001127   0.005460   0.000571  -0.002575
               7          8          9         10         11         12
     1  C   -0.156295  -0.019118   0.125735  -0.052467  -7.754719   0.030238
     2  C   -0.214621  -0.026463  -0.010089  -0.037530   2.851408  -0.050155
     3  C   -0.264967   0.008796  -0.017552  -0.001047  -0.974988   0.037112
     4  H   -0.004792  -0.004448  -0.000535   0.004461  -0.055417   0.005028
     5  H   -0.003276  -0.000142   0.005763  -0.003030  -0.022501  -0.000099
     6  H   -0.009167  -0.004042   0.008304   0.000749  -0.011106  -0.000446
     7  C    5.890575   0.407941   0.360967   0.418823   0.414871  -0.010797
     8  H    0.407941   0.550524  -0.048134  -0.018887   0.012566  -0.000834
     9  H    0.360967  -0.048134   0.548975  -0.042159  -0.088228   0.001910
    10  H    0.418823  -0.018887  -0.042159   0.539066   0.032879   0.000527
    11  C    0.414871   0.012566  -0.088228   0.032879  10.217956   0.306843
    12  O   -0.010797  -0.000834   0.001910   0.000527   0.306843   7.917109
    13  N    0.067467   0.000337  -0.012685   0.006337   0.766777  -0.024754
    14  H   -0.026692  -0.000828   0.001060   0.002034  -0.057398   0.005768
    15  H    0.001835  -0.000209  -0.000783  -0.000090  -0.032299   0.000958
    16  Cu  -0.084869  -0.001682  -0.004176   0.000134  -0.287709   0.140934
    17  H   -0.000013  -0.000002   0.000003  -0.000001  -0.001215  -0.000353
    18  H    0.000063  -0.000002   0.000003   0.000004  -0.003024   0.001244
    19  H   -0.000010   0.000001   0.000013  -0.000006  -0.003537   0.000144
    20  C    0.000079   0.000015  -0.000059   0.000010   0.004045  -0.004274
    21  C    0.000413  -0.000036  -0.000117   0.000055   0.014399   0.014854
    22  H   -0.000027  -0.000004   0.000008   0.000001   0.001618  -0.000312
    23  C   -0.000137   0.000000   0.000002   0.000003   0.003146   0.001347
    24  H    0.000007   0.000003   0.000003  -0.000001  -0.000015   0.000100
    25  O    0.000012  -0.000011   0.000011   0.000001   0.005802  -0.000189
    26  C    0.004636  -0.000641  -0.000695   0.000537   0.310330   0.044232
    27  H   -0.000005   0.000000  -0.000003   0.000001   0.001272  -0.000313
    28  N   -0.002909  -0.000108   0.000166   0.000025   0.108929  -0.041481
    29  C   -0.002964   0.000666  -0.000107  -0.000206  -0.086809  -0.008305
    30  O    0.000751  -0.000071  -0.000003   0.000033   0.008476  -0.013198
    31  H   -0.000111  -0.000008   0.000000  -0.000001   0.000370   0.000371
    32  H    0.000003   0.000000   0.000000   0.000000  -0.000307   0.000221
    33  Cl  -0.003358   0.000315   0.000327  -0.000385  -0.234082   0.004540
    34  H   -0.027706  -0.012951   0.013395  -0.021172   0.006881  -0.002378
    35  H   -0.053091   0.000124   0.008701   0.000096  -0.280047  -0.005831
    36  O    0.036410   0.001879  -0.029437   0.004723   0.465557  -0.124481
    37  H   -0.002250   0.000575  -0.000476  -0.000037   0.045163  -0.009695
    38  H    0.001478   0.000055  -0.000184  -0.000052  -0.024724   0.016252
    39  H   -0.000117   0.000011   0.000022  -0.000066   0.031366  -0.001874
    40  H   -0.000494  -0.000100   0.000290   0.000012   0.009929  -0.002809
              13         14         15         16         17         18
     1  C   -2.923899  -0.027865   0.051183  -1.159745   0.002772   0.004897
     2  C    1.463457   0.060245  -0.030515   0.824192  -0.000762  -0.001338
     3  C   -0.209147   0.015757   0.014548  -0.205935   0.000054   0.000685
     4  H    0.003829   0.002162   0.002072  -0.046916   0.000234   0.001169
     5  H    0.000327   0.000707   0.000119  -0.009981  -0.000007   0.000039
     6  H   -0.006145   0.006542  -0.001446   0.036150  -0.000020  -0.000111
     7  C    0.067467  -0.026692   0.001835  -0.084869  -0.000013   0.000063
     8  H    0.000337  -0.000828  -0.000209  -0.001682  -0.000002  -0.000002
     9  H   -0.012685   0.001060  -0.000783  -0.004176   0.000003   0.000003
    10  H    0.006337   0.002034  -0.000090   0.000134  -0.000001   0.000004
    11  C    0.766777  -0.057398  -0.032299  -0.287709  -0.001215  -0.003024
    12  O   -0.024754   0.005768   0.000958   0.140934  -0.000353   0.001244
    13  N    7.287873   0.308882   0.345617   0.028542  -0.001186   0.001166
    14  H    0.308882   0.440269  -0.042215   0.051357   0.000070   0.000292
    15  H    0.345617  -0.042215   0.354853  -0.009007  -0.000134  -0.000064
    16  Cu   0.028542   0.051357  -0.009007  30.419334   0.010588   0.029999
    17  H   -0.001186   0.000070  -0.000134   0.010588   0.508918  -0.008559
    18  H    0.001166   0.000292  -0.000064   0.029999  -0.008559   0.587443
    19  H   -0.000556  -0.000007   0.000059   0.008770   0.010725  -0.044384
    20  C    0.004399   0.000379  -0.000183   0.076659  -0.086753   0.375606
    21  C    0.013239   0.001199   0.001108  -0.387677   0.637632   0.036239
    22  H   -0.000324  -0.000067  -0.000034  -0.000147   0.012648  -0.005588
    23  C    0.002079   0.000860   0.000099  -0.046970  -0.172539   0.025498
    24  H    0.000502  -0.000046   0.000121  -0.002387  -0.010094  -0.002660
    25  O   -0.001708  -0.000256   0.000495  -0.036657  -0.010454   0.000154
    26  C   -0.149116  -0.000788   0.004310  -0.217248   0.008185  -0.068824
    27  H    0.000165   0.000025  -0.000001  -0.006244  -0.013457  -0.030829
    28  N    0.028183  -0.003390   0.001675  -0.107427  -0.017716  -0.007073
    29  C    0.129016   0.004074  -0.003775  -0.137048  -0.121367  -0.011149
    30  O   -0.041943  -0.002826  -0.003631   0.226296  -0.000154   0.000096
    31  H    0.000155   0.000264  -0.000315   0.003485   0.001298  -0.000108
    32  H    0.000039   0.000021   0.000005  -0.000775  -0.013251   0.005554
    33  Cl  -0.038660   0.051802  -0.001652   0.040384   0.000780  -0.003572
    34  H    0.016755  -0.023293   0.003829   0.040578  -0.000020  -0.000076
    35  H   -0.194826   0.010415  -0.001155  -0.032422   0.000197   0.000075
    36  O    0.017376   0.003649  -0.001528  -0.009427  -0.000029   0.000082
    37  H    0.002212   0.000094  -0.001312  -0.002658   0.000024   0.000048
    38  H   -0.009010   0.000408   0.000428   0.061754   0.020032   0.003733
    39  H   -0.009544  -0.009117   0.001894  -0.089876  -0.004413  -0.036342
    40  H   -0.002576  -0.002411   0.000554  -0.060272   0.001027  -0.000748
              19         20         21         22         23         24
     1  C    0.006430  -0.020528  -0.042831  -0.000336  -0.003478  -0.000499
     2  C   -0.001650   0.005618   0.002851   0.000315   0.001009   0.000117
     3  C    0.000280  -0.001101  -0.001568  -0.000002   0.000537  -0.000007
     4  H    0.000074  -0.001920   0.001497   0.000080  -0.000156  -0.000009
     5  H   -0.000012  -0.000019  -0.000044   0.000003   0.000024   0.000003
     6  H   -0.000002   0.000522  -0.000663  -0.000021   0.000120  -0.000031
     7  C   -0.000010   0.000079   0.000413  -0.000027  -0.000137   0.000007
     8  H    0.000001   0.000015  -0.000036  -0.000004   0.000000   0.000003
     9  H    0.000013  -0.000059  -0.000117   0.000008   0.000002   0.000003
    10  H   -0.000006   0.000010   0.000055   0.000001   0.000003  -0.000001
    11  C   -0.003537   0.004045   0.014399   0.001618   0.003146  -0.000015
    12  O    0.000144  -0.004274   0.014854  -0.000312   0.001347   0.000100
    13  N   -0.000556   0.004399   0.013239  -0.000324   0.002079   0.000502
    14  H   -0.000007   0.000379   0.001199  -0.000067   0.000860  -0.000046
    15  H    0.000059  -0.000183   0.001108  -0.000034   0.000099   0.000121
    16  Cu   0.008770   0.076659  -0.387677  -0.000147  -0.046970  -0.002387
    17  H    0.010725  -0.086753   0.637632   0.012648  -0.172539  -0.010094
    18  H   -0.044384   0.375606   0.036239  -0.005588   0.025498  -0.002660
    19  H    0.520886   0.365570   0.105982   0.007002  -0.054685  -0.002779
    20  C    0.365570   6.211663  -1.350246  -0.029154  -0.054214   0.038205
    21  C    0.105982  -1.350246  12.145168   0.150923  -0.580760  -0.128963
    22  H    0.007002  -0.029154   0.150923   0.530802   0.327183  -0.045509
    23  C   -0.054685  -0.054214  -0.580760   0.327183   6.245910   0.437114
    24  H   -0.002779   0.038205  -0.128963  -0.045509   0.437114   0.542989
    25  O    0.000146   0.027312  -0.069563  -0.000007  -0.011708   0.003405
    26  C   -0.034545   0.956477  -5.173539  -0.051233  -0.408580   0.057250
    27  H   -0.036963   0.447467  -0.135691   0.006326   0.029399   0.002306
    28  N   -0.019732  -0.048197   0.037831  -0.004271   0.140737   0.000564
    29  C   -0.021479  -0.149624   0.141925  -0.033758   0.510866  -0.015554
    30  O   -0.000492   0.016496  -0.020743   0.001785  -0.024013   0.000348
    31  H   -0.000219  -0.011136   0.011153  -0.000014   0.010874  -0.007093
    32  H    0.001833  -0.001105  -0.093484  -0.027566   0.413766  -0.019398
    33  Cl   0.000800   0.001559  -0.046422   0.000026  -0.001011   0.000564
    34  H   -0.000022   0.000009  -0.000368   0.000023  -0.000035   0.000003
    35  H    0.000162  -0.000920  -0.000216   0.000016  -0.000184  -0.000125
    36  O    0.000018   0.000279  -0.002773  -0.000061   0.000000   0.000015
    37  H   -0.000178   0.000023  -0.001272   0.000131   0.000152  -0.000127
    38  H    0.007507  -0.040205   0.260531   0.000071  -0.119245  -0.003990
    39  H    0.005223   0.004436   0.030794  -0.000611  -0.035816   0.001697
    40  H   -0.002384  -0.014563   0.036880   0.003225   0.002707   0.000338
              25         26         27         28         29         30
     1  C   -0.000975   0.072104  -0.002425  -0.194652  -0.158157   0.022927
     2  C   -0.000309  -0.100989   0.000516   0.041604   0.103936  -0.010394
     3  C    0.000041   0.009815  -0.000094  -0.010304  -0.023716   0.002179
     4  H    0.000062   0.017361  -0.000142  -0.005501  -0.020556   0.001714
     5  H   -0.000001  -0.002204   0.000000  -0.000569   0.000678  -0.000024
     6  H   -0.000005  -0.004454   0.000029  -0.002988   0.005517  -0.000591
     7  C    0.000012   0.004636  -0.000005  -0.002909  -0.002964   0.000751
     8  H   -0.000011  -0.000641   0.000000  -0.000108   0.000666  -0.000071
     9  H    0.000011  -0.000695  -0.000003   0.000166  -0.000107  -0.000003
    10  H    0.000001   0.000537   0.000001   0.000025  -0.000206   0.000033
    11  C    0.005802   0.310330   0.001272   0.108929  -0.086809   0.008476
    12  O   -0.000189   0.044232  -0.000313  -0.041481  -0.008305  -0.013198
    13  N   -0.001708  -0.149116   0.000165   0.028183   0.129016  -0.041943
    14  H   -0.000256  -0.000788   0.000025  -0.003390   0.004074  -0.002826
    15  H    0.000495   0.004310  -0.000001   0.001675  -0.003775  -0.003631
    16  Cu  -0.036657  -0.217248  -0.006244  -0.107427  -0.137048   0.226296
    17  H   -0.010454   0.008185  -0.013457  -0.017716  -0.121367  -0.000154
    18  H    0.000154  -0.068824  -0.030829  -0.007073  -0.011149   0.000096
    19  H    0.000146  -0.034545  -0.036963  -0.019732  -0.021479  -0.000492
    20  C    0.027312   0.956477   0.447467  -0.048197  -0.149624   0.016496
    21  C   -0.069563  -5.173539  -0.135691   0.037831   0.141925  -0.020743
    22  H   -0.000007  -0.051233   0.006326  -0.004271  -0.033758   0.001785
    23  C   -0.011708  -0.408580   0.029399   0.140737   0.510866  -0.024013
    24  H    0.003405   0.057250   0.002306   0.000564  -0.015554   0.000348
    25  O    7.817463   0.151184   0.000635  -0.012929   0.178529  -0.082034
    26  C    0.151184  16.883751   0.009325  -1.144778  -4.688077   0.060529
    27  H    0.000635   0.009325   0.544199   0.018918   0.008347   0.000387
    28  N   -0.012929  -1.144778   0.018918   7.053194   0.522976  -0.025886
    29  C    0.178529  -4.688077   0.008347   0.522976   9.329390   0.271370
    30  O   -0.082034   0.060529   0.000387  -0.025886   0.271370   7.899581
    31  H    0.234226  -0.149819  -0.000316   0.004760   0.141634  -0.008104
    32  H   -0.003215   0.048025  -0.004854  -0.010249   0.001581  -0.000387
    33  Cl  -0.001680  -0.046310  -0.000286  -0.093197   0.010600  -0.025726
    34  H    0.000004  -0.004977   0.000009   0.002054   0.003375   0.000164
    35  H    0.000644   0.018860  -0.000073  -0.002077  -0.020007   0.001435
    36  O   -0.000085  -0.023971  -0.000003  -0.005051   0.015511  -0.000863
    37  H    0.000080   0.004698   0.000024   0.000564  -0.001289   0.000648
    38  H   -0.011779   0.283702  -0.009434  -0.049683  -0.133475  -0.009149
    39  H   -0.000889  -0.041243  -0.000385   0.357208   0.064839  -0.004778
    40  H    0.000091  -0.023429  -0.000320   0.355029   0.014572   0.002603
              31         32         33         34         35         36
     1  C   -0.004657   0.000626   0.263051  -0.267840   1.116896  -0.196078
     2  C    0.001587  -0.000134  -0.078113   0.720353  -0.432354   0.053046
     3  C   -0.000411   0.000021   0.040040  -0.191618   0.104730  -0.038327
     4  H   -0.000201   0.000007   0.053572  -0.024078   0.013331   0.000577
     5  H   -0.000002  -0.000001   0.003106  -0.008703   0.002511  -0.001418
     6  H    0.000093  -0.000001  -0.004105   0.018429  -0.007685   0.007642
     7  C   -0.000111   0.000003  -0.003358  -0.027706  -0.053091   0.036410
     8  H   -0.000008   0.000000   0.000315  -0.012951   0.000124   0.001879
     9  H    0.000000   0.000000   0.000327   0.013395   0.008701  -0.029437
    10  H   -0.000001   0.000000  -0.000385  -0.021172   0.000096   0.004723
    11  C    0.000370  -0.000307  -0.234082   0.006881  -0.280047   0.465557
    12  O    0.000371   0.000221   0.004540  -0.002378  -0.005831  -0.124481
    13  N    0.000155   0.000039  -0.038660   0.016755  -0.194826   0.017376
    14  H    0.000264   0.000021   0.051802  -0.023293   0.010415   0.003649
    15  H   -0.000315   0.000005  -0.001652   0.003829  -0.001155  -0.001528
    16  Cu   0.003485  -0.000775   0.040384   0.040578  -0.032422  -0.009427
    17  H    0.001298  -0.013251   0.000780  -0.000020   0.000197  -0.000029
    18  H   -0.000108   0.005554  -0.003572  -0.000076   0.000075   0.000082
    19  H   -0.000219   0.001833   0.000800  -0.000022   0.000162   0.000018
    20  C   -0.011136  -0.001105   0.001559   0.000009  -0.000920   0.000279
    21  C    0.011153  -0.093484  -0.046422  -0.000368  -0.000216  -0.002773
    22  H   -0.000014  -0.027566   0.000026   0.000023   0.000016  -0.000061
    23  C    0.010874   0.413766  -0.001011  -0.000035  -0.000184   0.000000
    24  H   -0.007093  -0.019398   0.000564   0.000003  -0.000125   0.000015
    25  O    0.234226  -0.003215  -0.001680   0.000004   0.000644  -0.000085
    26  C   -0.149819   0.048025  -0.046310  -0.004977   0.018860  -0.023971
    27  H   -0.000316  -0.004854  -0.000286   0.000009  -0.000073  -0.000003
    28  N    0.004760  -0.010249  -0.093197   0.002054  -0.002077  -0.005051
    29  C    0.141634   0.001581   0.010600   0.003375  -0.020007   0.015511
    30  O   -0.008104  -0.000387  -0.025726   0.000164   0.001435  -0.000863
    31  H    0.409050   0.000640  -0.000755   0.000083  -0.000079   0.000011
    32  H    0.000640   0.525046  -0.000209  -0.000006   0.000032  -0.000011
    33  Cl  -0.000755  -0.000209  17.669088  -0.004421   0.000339  -0.000116
    34  H    0.000083  -0.000006  -0.004421   0.554339  -0.026937  -0.003659
    35  H   -0.000079   0.000032   0.000339  -0.026937   0.446104  -0.013870
    36  O    0.000011  -0.000011  -0.000116  -0.003659  -0.013870   7.697623
    37  H    0.000030  -0.000014  -0.001408   0.000141   0.002993   0.283144
    38  H    0.003786  -0.000200   0.006119  -0.000881   0.000986  -0.001922
    39  H    0.001942  -0.000789   0.049149   0.001510  -0.000225  -0.000973
    40  H    0.000037  -0.000419   0.007960   0.000511   0.001386  -0.000865
              37         38         39         40
     1  C   -0.063333   0.018414  -0.026198   0.007081
     2  C    0.036876  -0.020423   0.010346  -0.002911
     3  C   -0.013445   0.002811  -0.009137   0.001127
     4  H   -0.000171   0.000474  -0.006604   0.005460
     5  H   -0.000060  -0.000189  -0.000334   0.000571
     6  H   -0.000233  -0.000971   0.000154  -0.002575
     7  C   -0.002250   0.001478  -0.000117  -0.000494
     8  H    0.000575   0.000055   0.000011  -0.000100
     9  H   -0.000476  -0.000184   0.000022   0.000290
    10  H   -0.000037  -0.000052  -0.000066   0.000012
    11  C    0.045163  -0.024724   0.031366   0.009929
    12  O   -0.009695   0.016252  -0.001874  -0.002809
    13  N    0.002212  -0.009010  -0.009544  -0.002576
    14  H    0.000094   0.000408  -0.009117  -0.002411
    15  H   -0.001312   0.000428   0.001894   0.000554
    16  Cu  -0.002658   0.061754  -0.089876  -0.060272
    17  H    0.000024   0.020032  -0.004413   0.001027
    18  H    0.000048   0.003733  -0.036342  -0.000748
    19  H   -0.000178   0.007507   0.005223  -0.002384
    20  C    0.000023  -0.040205   0.004436  -0.014563
    21  C   -0.001272   0.260531   0.030794   0.036880
    22  H    0.000131   0.000071  -0.000611   0.003225
    23  C    0.000152  -0.119245  -0.035816   0.002707
    24  H   -0.000127  -0.003990   0.001697   0.000338
    25  O    0.000080  -0.011779  -0.000889   0.000091
    26  C    0.004698   0.283702  -0.041243  -0.023429
    27  H    0.000024  -0.009434  -0.000385  -0.000320
    28  N    0.000564  -0.049683   0.357208   0.355029
    29  C   -0.001289  -0.133475   0.064839   0.014572
    30  O    0.000648  -0.009149  -0.004778   0.002603
    31  H    0.000030   0.003786   0.001942   0.000037
    32  H   -0.000014  -0.000200  -0.000789  -0.000419
    33  Cl  -0.001408   0.006119   0.049149   0.007960
    34  H    0.000141  -0.000881   0.001510   0.000511
    35  H    0.002993   0.000986  -0.000225   0.001386
    36  O    0.283144  -0.001922  -0.000973  -0.000865
    37  H    0.356301  -0.004764   0.000156   0.000363
    38  H   -0.004764   0.468437   0.003526  -0.019213
    39  H    0.000156   0.003526   0.452206  -0.018039
    40  H    0.000363  -0.019213  -0.018039   0.362726
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.060786   0.040974  -0.008329  -0.013869   0.000101   0.003282
     2  C    0.040974  -0.032443   0.009159   0.007389   0.000261  -0.001862
     3  C   -0.008329   0.009159  -0.004302  -0.002733   0.000302   0.000833
     4  H   -0.013869   0.007389  -0.002733  -0.000145  -0.000875   0.000341
     5  H    0.000101   0.000261   0.000302  -0.000875   0.000026   0.000286
     6  H    0.003282  -0.001862   0.000833   0.000341   0.000286  -0.000286
     7  C    0.003562   0.000386   0.000996   0.000945   0.000142   0.000026
     8  H   -0.000172   0.000292   0.000026  -0.000073   0.000026   0.000053
     9  H   -0.001313   0.000637  -0.000265  -0.000202  -0.000022   0.000052
    10  H    0.000262  -0.000311  -0.000011   0.000455  -0.000143  -0.000125
    11  C    0.009520  -0.015278  -0.000366   0.009342  -0.001026  -0.002501
    12  O    0.010840  -0.000756   0.001285  -0.001087   0.000235   0.000375
    13  N   -0.050858   0.007978  -0.002231   0.001474  -0.000720   0.000217
    14  H   -0.002325   0.001455  -0.001306   0.000843  -0.000128  -0.000094
    15  H    0.002309  -0.000235   0.000324  -0.000423   0.000058   0.000062
    16  Cu   0.031207  -0.007705   0.001296   0.001046   0.000404  -0.000503
    17  H    0.000021   0.000004  -0.000001  -0.000004   0.000000   0.000001
    18  H   -0.000066   0.000004  -0.000001   0.000006   0.000000   0.000005
    19  H   -0.000074   0.000015  -0.000012   0.000007  -0.000001  -0.000002
    20  C   -0.000266  -0.000016  -0.000027   0.000062  -0.000004  -0.000004
    21  C   -0.001025  -0.000083  -0.000140   0.000197  -0.000012  -0.000071
    22  H    0.000017  -0.000001   0.000000  -0.000003   0.000000   0.000001
    23  C    0.000362  -0.000045   0.000026  -0.000003   0.000002   0.000000
    24  H   -0.000015   0.000000  -0.000001   0.000002   0.000000   0.000000
    25  O    0.000146  -0.000003   0.000007  -0.000012   0.000001   0.000002
    26  C    0.008421  -0.003775  -0.000453   0.002637  -0.000021  -0.000595
    27  H    0.000026  -0.000002   0.000004  -0.000005   0.000000   0.000001
    28  N   -0.002558  -0.000113  -0.000908   0.000627  -0.000108  -0.000225
    29  C   -0.005383   0.002093   0.000267  -0.001372   0.000014   0.000286
    30  O    0.003527  -0.000715   0.000250   0.000055   0.000022  -0.000023
    31  H    0.000011   0.000040   0.000004  -0.000025   0.000001   0.000004
    32  H   -0.000018  -0.000002  -0.000001   0.000004   0.000000  -0.000001
    33  Cl   0.013309  -0.001853   0.003520  -0.003178   0.000427   0.000391
    34  H    0.007439  -0.004486   0.001346  -0.000564   0.000452  -0.000068
    35  H    0.000432   0.001002  -0.000609  -0.000171  -0.000011  -0.000030
    36  O    0.003855  -0.000961   0.000735  -0.000168   0.000097   0.000049
    37  H    0.000985  -0.000501   0.000131   0.000077   0.000004  -0.000074
    38  H    0.000424   0.000151   0.000058  -0.000094   0.000010   0.000018
    39  H   -0.000230   0.000065  -0.000015  -0.000019  -0.000011  -0.000024
    40  H    0.001585  -0.000213   0.000245  -0.000248   0.000033   0.000041
               7          8          9         10         11         12
     1  C    0.003562  -0.000172  -0.001313   0.000262   0.009520   0.010840
     2  C    0.000386   0.000292   0.000637  -0.000311  -0.015278  -0.000756
     3  C    0.000996   0.000026  -0.000265  -0.000011  -0.000366   0.001285
     4  H    0.000945  -0.000073  -0.000202   0.000455   0.009342  -0.001087
     5  H    0.000142   0.000026  -0.000022  -0.000143  -0.001026   0.000235
     6  H    0.000026   0.000053   0.000052  -0.000125  -0.002501   0.000375
     7  C   -0.007023   0.000009   0.000501  -0.000572  -0.003411   0.000084
     8  H    0.000009   0.000049  -0.000030  -0.000086  -0.000591   0.000064
     9  H    0.000501  -0.000030  -0.000060   0.000104   0.000708   0.000013
    10  H   -0.000572  -0.000086   0.000104   0.000293   0.000804  -0.000088
    11  C   -0.003411  -0.000591   0.000708   0.000804   0.026340  -0.017564
    12  O    0.000084   0.000064   0.000013  -0.000088  -0.017564   0.059735
    13  N   -0.000363  -0.000039  -0.000187   0.000154   0.033646  -0.015114
    14  H    0.000207  -0.000023  -0.000009   0.000083   0.002930  -0.000936
    15  H    0.000062   0.000028   0.000006  -0.000038  -0.002564   0.000747
    16  Cu   0.002948   0.000196   0.000032  -0.000106  -0.016157  -0.010348
    17  H    0.000000   0.000000   0.000000   0.000000  -0.000048   0.000005
    18  H   -0.000006   0.000000   0.000000   0.000000  -0.000050  -0.000025
    19  H   -0.000002   0.000000   0.000000   0.000000   0.000079  -0.000088
    20  C   -0.000005   0.000000  -0.000001   0.000000   0.000425  -0.000175
    21  C    0.000007  -0.000003   0.000003   0.000002   0.002439  -0.002276
    22  H    0.000001   0.000000   0.000000   0.000000  -0.000008   0.000040
    23  C    0.000000   0.000000   0.000001   0.000000  -0.000598   0.000114
    24  H    0.000000   0.000000   0.000000   0.000000   0.000021  -0.000028
    25  O    0.000001   0.000001   0.000000   0.000000  -0.000228   0.000180
    26  C   -0.000603  -0.000030   0.000107  -0.000006  -0.004263  -0.014309
    27  H    0.000001   0.000000   0.000000   0.000000  -0.000024   0.000042
    28  N    0.000387  -0.000003  -0.000027   0.000024   0.010686  -0.008544
    29  C    0.000351   0.000012  -0.000058   0.000004   0.002809   0.009161
    30  O   -0.000052   0.000004   0.000010  -0.000006  -0.003221   0.001181
    31  H    0.000010   0.000001  -0.000001   0.000000  -0.000050   0.000182
    32  H   -0.000001   0.000000   0.000000   0.000000   0.000027  -0.000037
    33  Cl  -0.000015   0.000030   0.000035  -0.000080  -0.015535   0.006022
    34  H    0.000888   0.000224   0.000038  -0.000444  -0.004410   0.000531
    35  H    0.000524  -0.000075  -0.000041   0.000063   0.001263  -0.000306
    36  O   -0.000190   0.000059   0.000061  -0.000077  -0.006082   0.001364
    37  H    0.000048  -0.000003   0.000022   0.000004  -0.000292  -0.000110
    38  H   -0.000018   0.000001   0.000004  -0.000003  -0.001204   0.000372
    39  H    0.000057   0.000000  -0.000005   0.000004   0.000945  -0.000112
    40  H    0.000052   0.000003   0.000005  -0.000006  -0.001895   0.000967
              13         14         15         16         17         18
     1  C   -0.050858  -0.002325   0.002309   0.031207   0.000021  -0.000066
     2  C    0.007978   0.001455  -0.000235  -0.007705   0.000004   0.000004
     3  C   -0.002231  -0.001306   0.000324   0.001296  -0.000001  -0.000001
     4  H    0.001474   0.000843  -0.000423   0.001046  -0.000004   0.000006
     5  H   -0.000720  -0.000128   0.000058   0.000404   0.000000   0.000000
     6  H    0.000217  -0.000094   0.000062  -0.000503   0.000001   0.000005
     7  C   -0.000363   0.000207   0.000062   0.002948   0.000000  -0.000006
     8  H   -0.000039  -0.000023   0.000028   0.000196   0.000000   0.000000
     9  H   -0.000187  -0.000009   0.000006   0.000032   0.000000   0.000000
    10  H    0.000154   0.000083  -0.000038  -0.000106   0.000000   0.000000
    11  C    0.033646   0.002930  -0.002564  -0.016157  -0.000048  -0.000050
    12  O   -0.015114  -0.000936   0.000747  -0.010348   0.000005  -0.000025
    13  N    0.124777   0.003783  -0.002782  -0.013415  -0.000026  -0.000085
    14  H    0.003783  -0.002305  -0.000620  -0.002730  -0.000006  -0.000005
    15  H   -0.002782  -0.000620  -0.001683  -0.000020   0.000000   0.000002
    16  Cu  -0.013415  -0.002730  -0.000020   0.798403  -0.000203  -0.001237
    17  H   -0.000026  -0.000006   0.000000  -0.000203  -0.000186  -0.000007
    18  H   -0.000085  -0.000005   0.000002  -0.001237  -0.000007  -0.000727
    19  H    0.000010   0.000002  -0.000004  -0.000392  -0.000048  -0.000074
    20  C    0.000043   0.000039  -0.000022  -0.001636  -0.000012  -0.000984
    21  C    0.001563   0.000079  -0.000113   0.001418  -0.001184   0.000146
    22  H   -0.000005  -0.000001   0.000002  -0.000023  -0.000006   0.000027
    23  C    0.000100  -0.000018   0.000029   0.003403   0.000455   0.000517
    24  H    0.000009   0.000002  -0.000003  -0.000015   0.000001  -0.000016
    25  O   -0.000121  -0.000024   0.000057   0.000172   0.000000   0.000019
    26  C    0.018394   0.000327  -0.000771   0.023835   0.000792  -0.001937
    27  H    0.000001   0.000000   0.000003   0.000464   0.000102   0.000396
    28  N    0.008398   0.000472  -0.000530  -0.019808   0.000093   0.002035
    29  C   -0.011216  -0.000396   0.000422  -0.015994   0.000012   0.001481
    30  O   -0.000679  -0.000298   0.000402   0.000567   0.000061  -0.000018
    31  H   -0.000299  -0.000025   0.000035  -0.000388   0.000009   0.000034
    32  H    0.000013   0.000001  -0.000002  -0.000058  -0.000072  -0.000206
    33  Cl  -0.025660  -0.002470   0.002105  -0.015434   0.000152   0.000302
    34  H    0.000126  -0.000666   0.000410  -0.001366   0.000001   0.000003
    35  H   -0.000432   0.000064  -0.000383  -0.001311   0.000000   0.000001
    36  O   -0.000899  -0.000086   0.000143   0.000913   0.000001   0.000000
    37  H    0.000253   0.000011   0.000002  -0.000494  -0.000001   0.000002
    38  H   -0.000686  -0.000031   0.000037  -0.000410  -0.000001  -0.000019
    39  H    0.000556   0.000108  -0.000067   0.000578  -0.000057   0.000511
    40  H   -0.000487  -0.000129   0.000066   0.002022   0.000045   0.000213
              19         20         21         22         23         24
     1  C   -0.000074  -0.000266  -0.001025   0.000017   0.000362  -0.000015
     2  C    0.000015  -0.000016  -0.000083  -0.000001  -0.000045   0.000000
     3  C   -0.000012  -0.000027  -0.000140   0.000000   0.000026  -0.000001
     4  H    0.000007   0.000062   0.000197  -0.000003  -0.000003   0.000002
     5  H   -0.000001  -0.000004  -0.000012   0.000000   0.000002   0.000000
     6  H   -0.000002  -0.000004  -0.000071   0.000001   0.000000   0.000000
     7  C   -0.000002  -0.000005   0.000007   0.000001   0.000000   0.000000
     8  H    0.000000   0.000000  -0.000003   0.000000   0.000000   0.000000
     9  H    0.000000  -0.000001   0.000003   0.000000   0.000001   0.000000
    10  H    0.000000   0.000000   0.000002   0.000000   0.000000   0.000000
    11  C    0.000079   0.000425   0.002439  -0.000008  -0.000598   0.000021
    12  O   -0.000088  -0.000175  -0.002276   0.000040   0.000114  -0.000028
    13  N    0.000010   0.000043   0.001563  -0.000005   0.000100   0.000009
    14  H    0.000002   0.000039   0.000079  -0.000001  -0.000018   0.000002
    15  H   -0.000004  -0.000022  -0.000113   0.000002   0.000029  -0.000003
    16  Cu  -0.000392  -0.001636   0.001418  -0.000023   0.003403  -0.000015
    17  H   -0.000048  -0.000012  -0.001184  -0.000006   0.000455   0.000001
    18  H   -0.000074  -0.000984   0.000146   0.000027   0.000517  -0.000016
    19  H   -0.000158   0.000300   0.000419   0.000019   0.000198  -0.000003
    20  C    0.000300  -0.000768   0.008800   0.000037  -0.000412  -0.000037
    21  C    0.000419   0.008800   0.017329  -0.000258  -0.007037   0.000542
    22  H    0.000019   0.000037  -0.000258  -0.000020  -0.000004   0.000021
    23  C    0.000198  -0.000412  -0.007037  -0.000004  -0.001159  -0.000046
    24  H   -0.000003  -0.000037   0.000542   0.000021  -0.000046  -0.000058
    25  O   -0.000012  -0.000030  -0.001450   0.000006   0.000173  -0.000009
    26  C   -0.000271  -0.002933  -0.001561   0.000402  -0.001348  -0.000141
    27  H    0.000089  -0.000085  -0.001126  -0.000006  -0.000150  -0.000006
    28  N    0.000417   0.001376   0.000697  -0.000187  -0.000536   0.000079
    29  C   -0.000375  -0.002142  -0.008859  -0.000046   0.005672  -0.000251
    30  O    0.000021  -0.000207  -0.000434   0.000016  -0.000334   0.000000
    31  H   -0.000011  -0.000027  -0.000521  -0.000002   0.000298  -0.000019
    32  H    0.000009   0.000063   0.001659   0.000016  -0.000623   0.000027
    33  Cl  -0.000007  -0.001099  -0.002636  -0.000002   0.000217  -0.000017
    34  H    0.000000  -0.000005  -0.000035   0.000000   0.000001   0.000000
    35  H   -0.000001   0.000004   0.000011  -0.000001   0.000005   0.000001
    36  O   -0.000006  -0.000013  -0.000106   0.000005   0.000013  -0.000003
    37  H    0.000001   0.000006   0.000016   0.000002  -0.000012  -0.000001
    38  H   -0.000137  -0.000500  -0.001981   0.000001   0.001239  -0.000038
    39  H   -0.000031   0.000956   0.000512   0.000004  -0.000097   0.000013
    40  H   -0.000063  -0.000602  -0.003168  -0.000001   0.000081  -0.000014
              25         26         27         28         29         30
     1  C    0.000146   0.008421   0.000026  -0.002558  -0.005383   0.003527
     2  C   -0.000003  -0.003775  -0.000002  -0.000113   0.002093  -0.000715
     3  C    0.000007  -0.000453   0.000004  -0.000908   0.000267   0.000250
     4  H   -0.000012   0.002637  -0.000005   0.000627  -0.001372   0.000055
     5  H    0.000001  -0.000021   0.000000  -0.000108   0.000014   0.000022
     6  H    0.000002  -0.000595   0.000001  -0.000225   0.000286  -0.000023
     7  C    0.000001  -0.000603   0.000001   0.000387   0.000351  -0.000052
     8  H    0.000001  -0.000030   0.000000  -0.000003   0.000012   0.000004
     9  H    0.000000   0.000107   0.000000  -0.000027  -0.000058   0.000010
    10  H    0.000000  -0.000006   0.000000   0.000024   0.000004  -0.000006
    11  C   -0.000228  -0.004263  -0.000024   0.010686   0.002809  -0.003221
    12  O    0.000180  -0.014309   0.000042  -0.008544   0.009161   0.001181
    13  N   -0.000121   0.018394   0.000001   0.008398  -0.011216  -0.000679
    14  H   -0.000024   0.000327   0.000000   0.000472  -0.000396  -0.000298
    15  H    0.000057  -0.000771   0.000003  -0.000530   0.000422   0.000402
    16  Cu   0.000172   0.023835   0.000464  -0.019808  -0.015994   0.000567
    17  H    0.000000   0.000792   0.000102   0.000093   0.000012   0.000061
    18  H    0.000019  -0.001937   0.000396   0.002035   0.001481  -0.000018
    19  H   -0.000012  -0.000271   0.000089   0.000417  -0.000375   0.000021
    20  C   -0.000030  -0.002933  -0.000085   0.001376  -0.002142  -0.000207
    21  C   -0.001450  -0.001561  -0.001126   0.000697  -0.008859  -0.000434
    22  H    0.000006   0.000402  -0.000006  -0.000187  -0.000046   0.000016
    23  C    0.000173  -0.001348  -0.000150  -0.000536   0.005672  -0.000334
    24  H   -0.000009  -0.000141  -0.000006   0.000079  -0.000251   0.000000
    25  O    0.000302  -0.000858   0.000015  -0.000498   0.001929  -0.000222
    26  C   -0.000858  -0.111385   0.001050   0.045163   0.069646  -0.015034
    27  H    0.000015   0.001050  -0.000014  -0.000570   0.000015  -0.000004
    28  N   -0.000498   0.045163  -0.000570   0.108875  -0.030256  -0.002285
    29  C    0.001929   0.069646   0.000015  -0.030256  -0.043337   0.013358
    30  O   -0.000222  -0.015034  -0.000004  -0.002285   0.013358   0.005309
    31  H    0.000226   0.002119   0.000003  -0.000596  -0.001572   0.000372
    32  H   -0.000014  -0.001489  -0.000002   0.000304   0.000260  -0.000020
    33  Cl   0.000178  -0.009635  -0.000019  -0.025491   0.008329   0.002814
    34  H    0.000004  -0.000392   0.000000  -0.000289   0.000243   0.000025
    35  H   -0.000006   0.000544   0.000000  -0.000097  -0.000323   0.000023
    36  O    0.000006  -0.001138   0.000001  -0.000119   0.000681  -0.000023
    37  H    0.000002  -0.000287  -0.000001   0.000019   0.000279  -0.000024
    38  H    0.000086   0.000486   0.000094  -0.000670   0.000681   0.000165
    39  H   -0.000064   0.007025  -0.000145  -0.003767  -0.004524   0.000203
    40  H    0.000063  -0.001991   0.000035  -0.004296   0.002989   0.000124
              31         32         33         34         35         36
     1  C    0.000011  -0.000018   0.013309   0.007439   0.000432   0.003855
     2  C    0.000040  -0.000002  -0.001853  -0.004486   0.001002  -0.000961
     3  C    0.000004  -0.000001   0.003520   0.001346  -0.000609   0.000735
     4  H   -0.000025   0.000004  -0.003178  -0.000564  -0.000171  -0.000168
     5  H    0.000001   0.000000   0.000427   0.000452  -0.000011   0.000097
     6  H    0.000004  -0.000001   0.000391  -0.000068  -0.000030   0.000049
     7  C    0.000010  -0.000001  -0.000015   0.000888   0.000524  -0.000190
     8  H    0.000001   0.000000   0.000030   0.000224  -0.000075   0.000059
     9  H   -0.000001   0.000000   0.000035   0.000038  -0.000041   0.000061
    10  H    0.000000   0.000000  -0.000080  -0.000444   0.000063  -0.000077
    11  C   -0.000050   0.000027  -0.015535  -0.004410   0.001263  -0.006082
    12  O    0.000182  -0.000037   0.006022   0.000531  -0.000306   0.001364
    13  N   -0.000299   0.000013  -0.025660   0.000126  -0.000432  -0.000899
    14  H   -0.000025   0.000001  -0.002470  -0.000666   0.000064  -0.000086
    15  H    0.000035  -0.000002   0.002105   0.000410  -0.000383   0.000143
    16  Cu  -0.000388  -0.000058  -0.015434  -0.001366  -0.001311   0.000913
    17  H    0.000009  -0.000072   0.000152   0.000001   0.000000   0.000001
    18  H    0.000034  -0.000206   0.000302   0.000003   0.000001   0.000000
    19  H   -0.000011   0.000009  -0.000007   0.000000  -0.000001  -0.000006
    20  C   -0.000027   0.000063  -0.001099  -0.000005   0.000004  -0.000013
    21  C   -0.000521   0.001659  -0.002636  -0.000035   0.000011  -0.000106
    22  H   -0.000002   0.000016  -0.000002   0.000000  -0.000001   0.000005
    23  C    0.000298  -0.000623   0.000217   0.000001   0.000005   0.000013
    24  H   -0.000019   0.000027  -0.000017   0.000000   0.000001  -0.000003
    25  O    0.000226  -0.000014   0.000178   0.000004  -0.000006   0.000006
    26  C    0.002119  -0.001489  -0.009635  -0.000392   0.000544  -0.001138
    27  H    0.000003  -0.000002  -0.000019   0.000000   0.000000   0.000001
    28  N   -0.000596   0.000304  -0.025491  -0.000289  -0.000097  -0.000119
    29  C   -0.001572   0.000260   0.008329   0.000243  -0.000323   0.000681
    30  O    0.000372  -0.000020   0.002814   0.000025   0.000023  -0.000023
    31  H   -0.000181   0.000001   0.000213   0.000008  -0.000022   0.000020
    32  H    0.000001   0.000431  -0.000022   0.000000   0.000001  -0.000002
    33  Cl   0.000213  -0.000022   0.132961   0.001041   0.000102   0.000166
    34  H    0.000008   0.000000   0.001041   0.000098  -0.000216   0.000135
    35  H   -0.000022   0.000001   0.000102  -0.000216   0.001300  -0.000174
    36  O    0.000020  -0.000002   0.000166   0.000135  -0.000174   0.001786
    37  H    0.000005   0.000001  -0.000060  -0.000041   0.000000   0.000154
    38  H    0.000055  -0.000108   0.000954   0.000026  -0.000010   0.000038
    39  H   -0.000138   0.000139  -0.001498  -0.000040  -0.000019  -0.000017
    40  H    0.000051  -0.000056   0.002556   0.000028   0.000004   0.000086
              37         38         39         40
     1  C    0.000985   0.000424  -0.000230   0.001585
     2  C   -0.000501   0.000151   0.000065  -0.000213
     3  C    0.000131   0.000058  -0.000015   0.000245
     4  H    0.000077  -0.000094  -0.000019  -0.000248
     5  H    0.000004   0.000010  -0.000011   0.000033
     6  H   -0.000074   0.000018  -0.000024   0.000041
     7  C    0.000048  -0.000018   0.000057   0.000052
     8  H   -0.000003   0.000001   0.000000   0.000003
     9  H    0.000022   0.000004  -0.000005   0.000005
    10  H    0.000004  -0.000003   0.000004  -0.000006
    11  C   -0.000292  -0.001204   0.000945  -0.001895
    12  O   -0.000110   0.000372  -0.000112   0.000967
    13  N    0.000253  -0.000686   0.000556  -0.000487
    14  H    0.000011  -0.000031   0.000108  -0.000129
    15  H    0.000002   0.000037  -0.000067   0.000066
    16  Cu  -0.000494  -0.000410   0.000578   0.002022
    17  H   -0.000001  -0.000001  -0.000057   0.000045
    18  H    0.000002  -0.000019   0.000511   0.000213
    19  H    0.000001  -0.000137  -0.000031  -0.000063
    20  C    0.000006  -0.000500   0.000956  -0.000602
    21  C    0.000016  -0.001981   0.000512  -0.003168
    22  H    0.000002   0.000001   0.000004  -0.000001
    23  C   -0.000012   0.001239  -0.000097   0.000081
    24  H   -0.000001  -0.000038   0.000013  -0.000014
    25  O    0.000002   0.000086  -0.000064   0.000063
    26  C   -0.000287   0.000486   0.007025  -0.001991
    27  H   -0.000001   0.000094  -0.000145   0.000035
    28  N    0.000019  -0.000670  -0.003767  -0.004296
    29  C    0.000279   0.000681  -0.004524   0.002989
    30  O   -0.000024   0.000165   0.000203   0.000124
    31  H    0.000005   0.000055  -0.000138   0.000051
    32  H    0.000001  -0.000108   0.000139  -0.000056
    33  Cl  -0.000060   0.000954  -0.001498   0.002556
    34  H   -0.000041   0.000026  -0.000040   0.000028
    35  H    0.000000  -0.000010  -0.000019   0.000004
    36  O    0.000154   0.000038  -0.000017   0.000086
    37  H   -0.000186  -0.000040   0.000001  -0.000016
    38  H   -0.000040   0.000309  -0.000335   0.000607
    39  H    0.000001  -0.000335  -0.003507  -0.000032
    40  H   -0.000016   0.000607  -0.000032  -0.001319
 Mulliken charges and spin densities:
               1          2
     1  C   -0.801326  -0.004669
     2  C    0.465511   0.000546
     3  C   -0.670331  -0.000898
     4  H    0.091898   0.000237
     5  H    0.196587  -0.000179
     6  H    0.199217  -0.000160
     7  C   -0.737665  -0.000069
     8  H    0.154914  -0.000051
     9  H    0.179763   0.000118
    10  H    0.166628   0.000154
    11  C    0.297545   0.004619
    12  O   -0.227152   0.021638
    13  N    0.131347   0.075192
    14  H    0.228863  -0.004223
    15  H    0.344583  -0.002950
    16  Cu  -0.051901   0.759148
    17  H    0.247311  -0.000107
    18  H    0.150363   0.000245
    19  H    0.182017  -0.000185
    20  C   -0.722626   0.000098
    21  C    0.392304   0.001761
    22  H    0.156858   0.000043
    23  C   -0.639900   0.000482
    24  H    0.153631  -0.000002
    25  O   -0.175841   0.000023
    26  C   -0.609850   0.005719
    27  H    0.172490   0.000181
    28  N    0.135753   0.077171
    29  C    0.178019  -0.005109
    30  O   -0.242808   0.004911
    31  H    0.357500  -0.000175
    32  H    0.178955   0.000219
    33  Cl  -0.618654   0.071112
    34  H    0.238695   0.000046
    35  H    0.342090   0.001107
    36  O   -0.132594   0.000303
    37  H    0.368282  -0.000119
    38  H    0.298987  -0.000468
    39  H    0.280891  -0.003074
    40  H    0.339647  -0.002637
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.459236  -0.003562
     2  C    0.704206   0.000592
     3  C   -0.182628  -0.001000
     7  C   -0.236360   0.000153
    11  C    0.297545   0.004619
    12  O   -0.227152   0.021638
    13  N    0.704793   0.068019
    16  Cu  -0.051901   0.759148
    20  C   -0.217757   0.000339
    21  C    0.639614   0.001655
    23  C   -0.150457   0.000743
    25  O    0.181659  -0.000151
    26  C   -0.310863   0.005252
    28  N    0.756291   0.071460
    29  C    0.178019  -0.005109
    30  O   -0.242808   0.004911
    33  Cl  -0.618654   0.071112
    36  O    0.235688   0.000184
 APT charges:
               1
     1  C    0.197164
     2  C    0.216288
     3  C    0.017309
     4  H   -0.012462
     5  H   -0.001509
     6  H   -0.012156
     7  C    0.052824
     8  H   -0.019875
     9  H    0.004675
    10  H   -0.013876
    11  C    1.614659
    12  O   -1.222479
    13  N   -0.689524
    14  H    0.261338
    15  H    0.248932
    16  Cu   1.851266
    17  H   -0.058797
    18  H   -0.022545
    19  H   -0.016564
    20  C    0.039317
    21  C    0.165419
    22  H   -0.020841
    23  C    0.040852
    24  H    0.019302
    25  O   -0.971564
    26  C    0.247991
    27  H   -0.010717
    28  N   -0.702167
    29  C    1.597354
    30  O   -1.224538
    31  H    0.420974
    32  H   -0.022848
    33  Cl  -0.932004
    34  H   -0.058716
    35  H    0.008863
    36  O   -0.961268
    37  H    0.430715
    38  H    0.031191
    39  H    0.255032
    40  H    0.252985
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.206027
     2  C    0.157572
     3  C   -0.008817
     7  C    0.023748
    11  C    1.614659
    12  O   -1.222479
    13  N   -0.179254
    16  Cu   1.851266
    20  C   -0.010510
    21  C    0.106622
    23  C    0.016465
    25  O   -0.550590
    26  C    0.279182
    28  N   -0.194150
    29  C    1.597354
    30  O   -1.224538
    33  Cl  -0.932004
    36  O   -0.530553
 Electronic spatial extent (au):  <R**2>=           6733.7029
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.4965    Y=             -9.3210    Z=              0.8873  Tot=              9.3763
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -74.0914   YY=           -132.7724   ZZ=           -103.5934
   XY=              3.4656   XZ=             -4.2364   YZ=             -1.5697
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             29.3943   YY=            -29.2867   ZZ=             -0.1076
   XY=              3.4656   XZ=             -4.2364   YZ=             -1.5697
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -24.2600  YYY=           -108.4132  ZZZ=             50.0497  XYY=              1.8746
  XXY=              8.7191  XXZ=             14.6689  XZZ=             11.1722  YZZ=            -18.0065
  YYZ=             -6.3560  XYZ=            -16.2097
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5554.2349 YYYY=          -1891.3436 ZZZZ=           -739.0197 XXXY=             -7.4915
 XXXZ=            -21.9893 YYYX=             63.3548 YYYZ=             34.3672 ZZZX=             78.4106
 ZZZY=            -42.1251 XXYY=          -1306.2382 XXZZ=          -1051.0735 YYZZ=           -393.7927
 XXYZ=            -19.4269 YYXZ=             27.6450 ZZXY=            -24.3558
 N-N= 2.170694054845D+03 E-N=-1.121541621056D+04  KE= 2.900714846295D+03
  Exact polarizability: 233.660  -3.715 219.786  -7.498  -1.900 196.455
 Approx polarizability: 196.190  -2.413 192.950  -5.358   0.654 178.852
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00216      -2.43007      -0.86711      -0.81059
     2  C(13)             -0.00001      -0.01223      -0.00436      -0.00408
     3  C(13)             -0.00010      -0.11545      -0.04119      -0.03851
     4  H(1)               0.00001       0.03095       0.01104       0.01032
     5  H(1)              -0.00001      -0.03389      -0.01209      -0.01130
     6  H(1)               0.00000       0.00535       0.00191       0.00178
     7  C(13)              0.00034       0.38781       0.13838       0.12936
     8  H(1)               0.00002       0.07338       0.02619       0.02448
     9  H(1)               0.00000      -0.00308      -0.00110      -0.00103
    10  H(1)               0.00002       0.09154       0.03266       0.03053
    11  C(13)             -0.00208      -2.34137      -0.83546      -0.78100
    12  O(17)              0.04883     -29.59752     -10.56113      -9.87267
    13  N(14)              0.06997      22.60893       8.06743       7.54153
    14  H(1)              -0.00154      -6.87007      -2.45141      -2.29161
    15  H(1)              -0.00129      -5.74561      -2.05018      -1.91653
    16  Cu(63)            -0.24898    -295.31483    -105.37567     -98.50642
    17  H(1)              -0.00002      -0.10618      -0.03789      -0.03542
    18  H(1)               0.00004       0.18540       0.06616       0.06184
    19  H(1)              -0.00001      -0.02581      -0.00921      -0.00861
    20  C(13)              0.00059       0.66155       0.23606       0.22067
    21  C(13)              0.00218       2.44719       0.87322       0.81629
    22  H(1)               0.00000      -0.00494      -0.00176      -0.00165
    23  C(13)              0.00029       0.32458       0.11582       0.10827
    24  H(1)               0.00000      -0.00828      -0.00295      -0.00276
    25  O(17)             -0.00036       0.21827       0.07788       0.07281
    26  C(13)             -0.00193      -2.17396      -0.77572      -0.72516
    27  H(1)               0.00003       0.15098       0.05387       0.05036
    28  N(14)              0.07245      23.40855       8.35275       7.80825
    29  C(13)             -0.00007      -0.07831      -0.02794      -0.02612
    30  O(17)              0.00663      -4.02029      -1.43454      -1.34102
    31  H(1)               0.00001       0.03921       0.01399       0.01308
    32  H(1)               0.00012       0.52878       0.18868       0.17638
    33  Cl(35)             0.04930      21.61735       7.71361       7.21077
    34  H(1)               0.00007       0.32455       0.11581       0.10826
    35  H(1)               0.00071       3.17569       1.13316       1.05930
    36  O(17)             -0.00021       0.12653       0.04515       0.04220
    37  H(1)               0.00001       0.05324       0.01900       0.01776
    38  H(1)               0.00005       0.22121       0.07893       0.07379
    39  H(1)              -0.00155      -6.94110      -2.47676      -2.31530
    40  H(1)              -0.00128      -5.73124      -2.04505      -1.91173
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.004175      0.002354     -0.006529
     2   Atom        0.003895     -0.002074     -0.001821
     3   Atom        0.003213     -0.002417     -0.000796
     4   Atom        0.004487     -0.003393     -0.001093
     5   Atom        0.001683     -0.001213     -0.000469
     6   Atom        0.001618     -0.001946      0.000328
     7   Atom        0.001570     -0.000598     -0.000972
     8   Atom        0.001125     -0.000283     -0.000842
     9   Atom        0.000928     -0.000187     -0.000741
    10   Atom        0.001134     -0.000522     -0.000612
    11   Atom        0.002771      0.003528     -0.006300
    12   Atom       -0.059022      0.093955     -0.034934
    13   Atom        0.090072     -0.076838     -0.013234
    14   Atom        0.012233     -0.002417     -0.009816
    15   Atom       -0.001061     -0.013037      0.014098
    16   Atom        1.753874      0.281503     -2.035378
    17   Atom        0.003062     -0.001536     -0.001526
    18   Atom        0.002120     -0.001471     -0.000649
    19   Atom        0.000949     -0.001140      0.000191
    20   Atom        0.002185     -0.001416     -0.000770
    21   Atom        0.007110     -0.003485     -0.003624
    22   Atom        0.000678      0.000056     -0.000734
    23   Atom        0.001328     -0.000083     -0.001245
    24   Atom        0.000902     -0.000074     -0.000828
    25   Atom        0.001079     -0.000077     -0.001002
    26   Atom        0.007531     -0.002022     -0.005510
    27   Atom        0.001178     -0.000762     -0.000416
    28   Atom        0.122756     -0.085276     -0.037480
    29   Atom        0.003533     -0.003376     -0.000157
    30   Atom        0.003247     -0.011181      0.007935
    31   Atom        0.000334     -0.000546      0.000212
    32   Atom        0.000940     -0.000322     -0.000619
    33   Atom       -0.225911      0.454628     -0.228717
    34   Atom        0.003907     -0.001966     -0.001941
    35   Atom        0.001457      0.000318     -0.001776
    36   Atom        0.002325      0.004668     -0.006992
    37   Atom       -0.001340      0.002968     -0.001628
    38   Atom        0.001583      0.002397     -0.003981
    39   Atom        0.012023     -0.000512     -0.011511
    40   Atom        0.000189     -0.013593      0.013404
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.008018     -0.001199      0.001617
     2   Atom        0.001777      0.001136      0.000598
     3   Atom        0.000213      0.002904      0.000123
     4   Atom       -0.001859      0.004754     -0.001183
     5   Atom       -0.000098      0.001469     -0.000065
     6   Atom        0.001055      0.003142      0.000856
     7   Atom        0.001234      0.000509      0.000245
     8   Atom        0.001055     -0.000106     -0.000059
     9   Atom        0.001172      0.000598      0.000414
    10   Atom        0.000519      0.000362      0.000110
    11   Atom        0.007900     -0.005916      0.005615
    12   Atom        0.053049      0.029478      0.073494
    13   Atom        0.031100     -0.110576     -0.021000
    14   Atom       -0.010361     -0.009366      0.001214
    15   Atom        0.002402     -0.009649     -0.004740
    16   Atom        0.303756     -2.980608      0.387761
    17   Atom       -0.000331      0.000366      0.000161
    18   Atom        0.000659     -0.002214     -0.000489
    19   Atom       -0.000698     -0.001859      0.000599
    20   Atom       -0.000597     -0.001939      0.000296
    21   Atom       -0.001705     -0.000780      0.000048
    22   Atom       -0.001145     -0.000497      0.000426
    23   Atom       -0.001712     -0.000373      0.000244
    24   Atom       -0.001170      0.000150     -0.000192
    25   Atom       -0.003655      0.001061     -0.000759
    26   Atom       -0.008318      0.000341     -0.001125
    27   Atom       -0.000136     -0.000866      0.000039
    28   Atom       -0.004095     -0.101320      0.003089
    29   Atom       -0.006593      0.004168     -0.002628
    30   Atom       -0.015655      0.027804     -0.017874
    31   Atom       -0.001402      0.001758     -0.001395
    32   Atom       -0.000584     -0.000218      0.000069
    33   Atom       -0.063117      0.003992     -0.034567
    34   Atom        0.000196     -0.000097     -0.000001
    35   Atom        0.003831     -0.002179     -0.001457
    36   Atom        0.009654     -0.003989      0.000308
    37   Atom        0.001569      0.000308      0.001671
    38   Atom       -0.005699     -0.002334      0.001949
    39   Atom        0.012577     -0.006795      0.000080
    40   Atom       -0.000693     -0.011010      0.001365
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0079    -1.053    -0.376    -0.351  0.3603 -0.4155  0.8352
     1 C(13)  Bbb    -0.0035    -0.468    -0.167    -0.156 -0.5614  0.6185  0.5498
              Bcc     0.0113     1.521     0.543     0.507  0.7450  0.6669  0.0104
 
              Baa    -0.0027    -0.360    -0.128    -0.120 -0.1754  0.9018 -0.3951
     2 C(13)  Bbb    -0.0019    -0.261    -0.093    -0.087 -0.2781  0.3395  0.8985
              Bcc     0.0046     0.621     0.222     0.207  0.9444  0.2675  0.1912
 
              Baa    -0.0024    -0.326    -0.116    -0.109  0.0157  0.9945 -0.1032
     3 C(13)  Bbb    -0.0023    -0.311    -0.111    -0.104 -0.4654  0.0986  0.8796
              Bcc     0.0047     0.637     0.227     0.212  0.8849  0.0343  0.4644
 
              Baa    -0.0039    -2.094    -0.747    -0.698 -0.2122  0.7225  0.6580
     4 H(1)   Bbb    -0.0037    -1.986    -0.709    -0.663  0.4818  0.6632 -0.5727
              Bcc     0.0076     4.080     1.456     1.361  0.8502 -0.1955  0.4888
 
              Baa    -0.0012    -0.656    -0.234    -0.219 -0.2828  0.7402  0.6100
     5 H(1)   Bbb    -0.0012    -0.642    -0.229    -0.214  0.3543  0.6717 -0.6507
              Bcc     0.0024     1.298     0.463     0.433  0.8913 -0.0321  0.4522
 
              Baa    -0.0022    -1.194    -0.426    -0.398 -0.5481  0.7162  0.4321
     6 H(1)   Bbb    -0.0022    -1.190    -0.425    -0.397  0.3532  0.6664 -0.6566
              Bcc     0.0045     2.384     0.851     0.795  0.7582  0.2072  0.6182
 
              Baa    -0.0012    -0.155    -0.055    -0.052 -0.3836  0.9109 -0.1521
     7 C(13)  Bbb    -0.0011    -0.144    -0.051    -0.048 -0.2203  0.0698  0.9729
              Bcc     0.0022     0.299     0.107     0.100  0.8969  0.4067  0.1739
 
              Baa    -0.0008    -0.453    -0.162    -0.151 -0.3037  0.6395  0.7062
     8 H(1)   Bbb    -0.0008    -0.451    -0.161    -0.150  0.3632 -0.6075  0.7064
              Bcc     0.0017     0.904     0.323     0.302  0.8808  0.4711 -0.0478
 
              Baa    -0.0010    -0.515    -0.184    -0.172  0.1439 -0.6245  0.7677
     9 H(1)   Bbb    -0.0009    -0.483    -0.172    -0.161 -0.5643  0.5855  0.5820
              Bcc     0.0019     0.998     0.356     0.333  0.8129  0.5170  0.2682
 
              Baa    -0.0007    -0.366    -0.131    -0.122 -0.0862 -0.3488  0.9332
    10 H(1)   Bbb    -0.0007    -0.357    -0.127    -0.119 -0.3194  0.8969  0.3057
              Bcc     0.0014     0.723     0.258     0.241  0.9437  0.2717  0.1887
 
              Baa    -0.0137    -1.841    -0.657    -0.614  0.4875 -0.4640  0.7396
    11 C(13)  Bbb     0.0027     0.357     0.128     0.119 -0.5344  0.5113  0.6731
              Bcc     0.0111     1.484     0.530     0.495  0.6905  0.7234 -0.0013
 
              Baa    -0.0790     5.719     2.041     1.908  0.8782 -0.0682 -0.4734
    12 O(17)  Bbb    -0.0662     4.787     1.708     1.597  0.3848 -0.4873  0.7839
              Bcc     0.1452   -10.505    -3.749    -3.504  0.2841  0.8706  0.4017
 
              Baa    -0.0842    -3.249    -1.159    -1.084  0.3895  0.5200  0.7602
    13 N(14)  Bbb    -0.0820    -3.163    -1.129    -1.055 -0.3922  0.8404 -0.3740
              Bcc     0.1663     6.412     2.288     2.139  0.8334  0.1525 -0.5313
 
              Baa    -0.0140    -7.464    -2.663    -2.490  0.4206  0.2863  0.8609
    14 H(1)   Bbb    -0.0063    -3.341    -1.192    -1.114  0.2718  0.8655 -0.4206
              Bcc     0.0202    10.804     3.855     3.604  0.8656 -0.4110 -0.2862
 
              Baa    -0.0139    -7.417    -2.647    -2.474 -0.0797  0.9870  0.1396
    15 H(1)   Bbb    -0.0058    -3.068    -1.095    -1.023  0.8983  0.0104  0.4392
              Bcc     0.0197    10.485     3.741     3.498 -0.4320 -0.1604  0.8875
 
              Baa    -3.7315  -528.305  -188.512  -176.224  0.4791 -0.1203  0.8695
    16 Cu(63) Bbb     0.3383    47.903    17.093    15.979  0.0352  0.9924  0.1179
              Bcc     3.3931   480.402   171.419   160.245  0.8770  0.0258 -0.4797
 
              Baa    -0.0017    -0.930    -0.332    -0.310  0.1020  0.7084 -0.6984
    17 H(1)   Bbb    -0.0014    -0.731    -0.261    -0.244 -0.0062  0.7025  0.7116
              Bcc     0.0031     1.661     0.593     0.554  0.9948 -0.0683  0.0760
 
              Baa    -0.0019    -1.021    -0.364    -0.340  0.4141  0.3240  0.8506
    18 H(1)   Bbb    -0.0016    -0.836    -0.298    -0.279 -0.2938  0.9321 -0.2120
              Bcc     0.0035     1.857     0.663     0.619  0.8615  0.1621 -0.4811
 
              Baa    -0.0014    -0.732    -0.261    -0.244 -0.1192  0.8714 -0.4759
    19 H(1)   Bbb    -0.0013    -0.703    -0.251    -0.234  0.6479  0.4315  0.6277
              Bcc     0.0027     1.434     0.512     0.478  0.7523 -0.2336 -0.6160
 
              Baa    -0.0017    -0.232    -0.083    -0.077  0.4435 -0.0023  0.8963
    20 C(13)  Bbb    -0.0015    -0.203    -0.072    -0.068  0.1279  0.9899 -0.0607
              Bcc     0.0032     0.435     0.155     0.145  0.8871 -0.1416 -0.4394
 
              Baa    -0.0038    -0.510    -0.182    -0.170  0.1680  0.8358  0.5226
    21 C(13)  Bbb    -0.0036    -0.488    -0.174    -0.163 -0.0219 -0.5268  0.8497
              Bcc     0.0074     0.997     0.356     0.333  0.9855 -0.1542 -0.0702
 
              Baa    -0.0009    -0.491    -0.175    -0.164 -0.0099 -0.4095  0.9122
    22 H(1)   Bbb    -0.0008    -0.430    -0.154    -0.144  0.6433  0.6958  0.3193
              Bcc     0.0017     0.921     0.329     0.307  0.7655 -0.5900 -0.2566
 
              Baa    -0.0013    -0.174    -0.062    -0.058  0.1333 -0.0115  0.9910
    23 C(13)  Bbb    -0.0012    -0.165    -0.059    -0.055  0.5487  0.8335 -0.0642
              Bcc     0.0025     0.339     0.121     0.113  0.8253 -0.5523 -0.1175
 
              Baa    -0.0009    -0.495    -0.177    -0.165  0.3482  0.6332  0.6913
    24 H(1)   Bbb    -0.0008    -0.414    -0.148    -0.138 -0.4410 -0.5401  0.7168
              Bcc     0.0017     0.909     0.324     0.303  0.8272 -0.5545  0.0912
 
              Baa    -0.0032     0.232     0.083     0.077  0.6560  0.7526 -0.0568
    25 O(17)  Bbb    -0.0013     0.094     0.034     0.031 -0.1371  0.1929  0.9716
              Bcc     0.0045    -0.326    -0.116    -0.109  0.7422 -0.6296  0.2297
 
              Baa    -0.0072    -0.969    -0.346    -0.323  0.4353  0.7898  0.4322
    26 C(13)  Bbb    -0.0052    -0.693    -0.247    -0.231 -0.2550 -0.3523  0.9005
              Bcc     0.0124     1.662     0.593     0.555  0.8634 -0.5022  0.0480
 
              Baa    -0.0008    -0.430    -0.153    -0.143  0.3792  0.4734  0.7951
    27 H(1)   Bbb    -0.0008    -0.406    -0.145    -0.135 -0.1418  0.8788 -0.4556
              Bcc     0.0016     0.836     0.298     0.279  0.9144 -0.0600 -0.4004
 
              Baa    -0.0871    -3.359    -1.199    -1.121  0.3689 -0.4989  0.7842
    28 N(14)  Bbb    -0.0848    -3.271    -1.167    -1.091  0.2327  0.8664  0.4417
              Bcc     0.1719     6.630     2.366     2.212  0.8999 -0.0196 -0.4357
 
              Baa    -0.0074    -0.989    -0.353    -0.330  0.5129  0.8583  0.0163
    29 C(13)  Bbb    -0.0026    -0.344    -0.123    -0.115 -0.3844  0.2126  0.8984
              Bcc     0.0099     1.332     0.475     0.444  0.7676 -0.4671  0.4389
 
              Baa    -0.0226     1.632     0.582     0.545 -0.5530  0.3931  0.7346
    30 O(17)  Bbb    -0.0212     1.534     0.547     0.512  0.5581  0.8294 -0.0238
              Bcc     0.0438    -3.167    -1.130    -1.056  0.6187 -0.3969  0.6781
 
              Baa    -0.0016    -0.866    -0.309    -0.289  0.2053  0.8638  0.4601
    31 H(1)   Bbb    -0.0015    -0.790    -0.282    -0.264  0.7487  0.1641 -0.6423
              Bcc     0.0031     1.656     0.591     0.552  0.6303 -0.4764  0.6130
 
              Baa    -0.0006    -0.347    -0.124    -0.116  0.1690  0.0942  0.9811
    32 H(1)   Bbb    -0.0005    -0.292    -0.104    -0.098  0.3421  0.9279 -0.1481
              Bcc     0.0012     0.639     0.228     0.213  0.9243 -0.3607 -0.1246
 
              Baa    -0.2321   -12.148    -4.335    -4.052  0.8957  0.0601 -0.4406
    33 Cl(35) Bbb    -0.2301   -12.041    -4.297    -4.017  0.4352  0.0854  0.8963
              Bcc     0.4622    24.190     8.631     8.069 -0.0915  0.9945 -0.0503
 
              Baa    -0.0020    -1.053    -0.376    -0.351 -0.0343  0.9973 -0.0657
    34 H(1)   Bbb    -0.0019    -1.036    -0.370    -0.346  0.0143  0.0662  0.9977
              Bcc     0.0039     2.089     0.745     0.697  0.9993  0.0333 -0.0165
 
              Baa    -0.0032    -1.693    -0.604    -0.565  0.6796 -0.5372  0.4996
    35 H(1)   Bbb    -0.0025    -1.333    -0.476    -0.445 -0.1259  0.5855  0.8008
              Bcc     0.0057     3.026     1.080     1.009  0.7227  0.6071 -0.3302
 
              Baa    -0.0100     0.721     0.257     0.241  0.5367 -0.3700  0.7583
    36 O(17)  Bbb    -0.0035     0.257     0.092     0.086 -0.5093  0.5745  0.6408
              Bcc     0.0135    -0.978    -0.349    -0.326  0.6727  0.7301 -0.1199
 
              Baa    -0.0022    -1.200    -0.428    -0.400  0.3748 -0.3832  0.8442
    37 H(1)   Bbb    -0.0017    -0.926    -0.330    -0.309  0.8819 -0.1335 -0.4521
              Bcc     0.0040     2.126     0.759     0.709  0.2859  0.9140  0.2879
 
              Baa    -0.0048    -2.580    -0.921    -0.861  0.3819  0.0523  0.9227
    38 H(1)   Bbb    -0.0036    -1.922    -0.686    -0.641  0.6392  0.7062 -0.3045
              Bcc     0.0084     4.502     1.606     1.502 -0.6675  0.7061  0.2363
 
              Baa    -0.0146    -7.780    -2.776    -2.595  0.3827 -0.3470  0.8562
    39 H(1)   Bbb    -0.0063    -3.339    -1.191    -1.114 -0.3659  0.7941  0.4854
              Bcc     0.0208    11.118     3.967     3.709  0.8483  0.4990 -0.1769
 
              Baa    -0.0137    -7.290    -2.601    -2.432  0.0147  0.9989 -0.0444
    40 H(1)   Bbb    -0.0060    -3.224    -1.150    -1.075  0.8705  0.0091  0.4922
              Bcc     0.0197    10.515     3.752     3.507 -0.4920  0.0459  0.8694
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Aug  5 10:19:59 2021, MaxMem=  4294967296 cpu:        18.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.95323098D-01-3.66717230D+00 3.49099410D-01
 Polarizability= 2.33659846D+02-3.71493795D+00 2.19786214D+02
                -7.49811074D+00-1.90043194D+00 1.96454665D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -7.2958   -4.0431   -0.0031    0.0020    0.0062   10.4974
 Low frequencies ---   27.7911   28.0354   32.1185
 Diagonal vibrational polarizability:
      522.4373917     119.2607267     495.3356619
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     27.7457                27.8235                31.5645
 Red. masses --      5.9939                 4.9788                 4.8143
 Frc consts  --      0.0027                 0.0023                 0.0028
 IR Inten    --     12.1063                 3.1253                 6.4074
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.05     0.07  -0.02   0.02    -0.03   0.01  -0.01
     2   6     0.02   0.10   0.06     0.00  -0.08   0.10    -0.09  -0.02   0.07
     3   6     0.06   0.12   0.08    -0.11  -0.07   0.07    -0.19  -0.06   0.02
     4   1     0.11   0.08   0.10    -0.13  -0.05   0.03    -0.16  -0.07  -0.06
     5   1     0.08   0.18   0.09    -0.16  -0.10   0.14    -0.22  -0.06   0.08
     6   1     0.03   0.11   0.06    -0.14  -0.05   0.04    -0.26  -0.09   0.00
     7   6    -0.04   0.17   0.03     0.04  -0.13   0.17    -0.11  -0.02   0.19
     8   1    -0.07   0.16   0.02     0.12  -0.13   0.18    -0.04   0.01   0.23
     9   1    -0.08   0.16   0.01     0.02  -0.11   0.15    -0.17  -0.05   0.19
    10   1    -0.02   0.23   0.04    -0.01  -0.17   0.22    -0.14  -0.04   0.25
    11   6    -0.05  -0.01   0.01     0.07   0.04  -0.05    -0.06   0.02  -0.06
    12   8    -0.04  -0.05   0.00     0.04   0.08  -0.08    -0.05   0.00  -0.06
    13   7     0.06  -0.05   0.08     0.04   0.02  -0.01    -0.01   0.03  -0.07
    14   1     0.08  -0.03   0.16     0.01   0.00  -0.02     0.00   0.04  -0.12
    15   1     0.10  -0.13   0.07     0.05   0.05  -0.01    -0.03   0.08  -0.06
    16  29     0.02  -0.05   0.03     0.02   0.07  -0.02     0.00  -0.03  -0.07
    17   1    -0.01   0.10   0.09     0.01  -0.13   0.12    -0.01   0.12   0.06
    18   1     0.00   0.14   0.10     0.14   0.05   0.17     0.00   0.02   0.00
    19   1     0.13   0.16   0.05     0.07   0.10   0.06     0.14  -0.01   0.05
    20   6     0.06   0.16   0.08     0.08   0.02   0.11     0.07   0.05   0.05
    21   6     0.05   0.10   0.06     0.00  -0.06   0.06     0.05   0.07   0.06
    22   1     0.21   0.14   0.00    -0.09  -0.03  -0.06     0.21   0.07   0.12
    23   6     0.14   0.15   0.03    -0.08  -0.10   0.00     0.14   0.12   0.12
    24   1     0.14   0.11   0.01    -0.14  -0.16  -0.04     0.14   0.13   0.13
    25   8    -0.02  -0.12  -0.03    -0.14  -0.18  -0.03     0.01   0.04   0.03
    26   6     0.05   0.00   0.00    -0.02   0.00   0.01     0.05  -0.01   0.01
    27   1     0.07   0.24   0.13     0.09  -0.03   0.15     0.08   0.11   0.09
    28   7     0.01  -0.02   0.01     0.06   0.08   0.05     0.01  -0.07  -0.06
    29   6     0.01  -0.08  -0.02    -0.07  -0.07  -0.02     0.01   0.01   0.00
    30   8    -0.01  -0.10  -0.03    -0.06  -0.03  -0.02    -0.01   0.00  -0.03
    31   1    -0.04  -0.16  -0.05    -0.18  -0.21  -0.05    -0.02   0.05   0.03
    32   1     0.14   0.22   0.07    -0.06  -0.15   0.04     0.14   0.18   0.15
    33  17    -0.11  -0.06  -0.21    -0.04   0.06  -0.08     0.14  -0.02   0.07
    34   1     0.06   0.11   0.08     0.01  -0.10   0.13    -0.04   0.01   0.08
    35   1    -0.04  -0.01   0.02     0.16  -0.05   0.03     0.05   0.01   0.01
    36   8    -0.11   0.01   0.00     0.10   0.03  -0.06    -0.10   0.04  -0.09
    37   1    -0.14   0.00  -0.03     0.09   0.06  -0.09    -0.12   0.04  -0.11
    38   1     0.12   0.00  -0.05    -0.05   0.05  -0.06     0.12  -0.05   0.02
    39   1    -0.01  -0.01   0.02     0.09   0.04   0.13    -0.02  -0.04  -0.11
    40   1     0.00  -0.01   0.01     0.10   0.15   0.04     0.01  -0.13  -0.06
                      4                      5                      6
                      A                      A                      A
 Frequencies --     35.1557                64.1934                70.7729
 Red. masses --      5.5033                 2.9172                 4.9788
 Frc consts  --      0.0040                 0.0071                 0.0147
 IR Inten    --      5.9145                 1.9228                 0.9913
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.06  -0.02    -0.03   0.02  -0.01    -0.03   0.03  -0.06
     2   6     0.00   0.00   0.08    -0.02   0.01  -0.03    -0.04  -0.01  -0.07
     3   6    -0.06   0.09   0.11    -0.01  -0.07  -0.07    -0.04  -0.16  -0.16
     4   1    -0.03   0.06   0.13     0.02  -0.08  -0.12     0.02  -0.19  -0.25
     5   1    -0.07   0.13   0.19     0.00  -0.06  -0.08    -0.03  -0.15  -0.16
     6   1    -0.11   0.13   0.04    -0.04  -0.12  -0.04    -0.11  -0.26  -0.10
     7   6    -0.02   0.03   0.05    -0.05   0.02   0.05    -0.09   0.00   0.08
     8   1     0.02  -0.03   0.03    -0.07   0.09   0.08    -0.09   0.12   0.16
     9   1    -0.06   0.07  -0.02    -0.07  -0.04   0.09    -0.13  -0.11   0.17
    10   1    -0.04   0.06   0.13    -0.04   0.02   0.02    -0.08  -0.02   0.05
    11   6     0.01   0.02  -0.14    -0.03   0.00   0.01     0.00   0.04  -0.02
    12   8     0.01   0.03  -0.11    -0.01  -0.03   0.03     0.08  -0.02   0.13
    13   7     0.05  -0.10   0.05    -0.02   0.03  -0.03    -0.06   0.06  -0.05
    14   1     0.05  -0.10   0.14     0.00   0.04  -0.09    -0.04   0.07  -0.20
    15   1     0.09  -0.18   0.03    -0.06   0.07  -0.02    -0.20   0.14  -0.01
    16  29     0.02  -0.02   0.02     0.00  -0.02   0.00     0.03   0.01   0.10
    17   1     0.06  -0.05  -0.06     0.07  -0.18   0.12     0.02   0.07  -0.10
    18   1     0.02  -0.13  -0.08     0.16   0.20   0.27    -0.11  -0.06  -0.13
    19   1    -0.07  -0.16   0.00     0.05   0.32   0.02    -0.13  -0.10  -0.03
    20   6    -0.02  -0.14  -0.05     0.08   0.16   0.12    -0.09  -0.05  -0.09
    21   6     0.00  -0.06  -0.01     0.02  -0.03   0.02     0.00   0.02  -0.05
    22   1    -0.11  -0.11   0.08    -0.11   0.07  -0.31     0.00  -0.03   0.07
    23   6    -0.06  -0.10   0.04    -0.10  -0.10  -0.17     0.05   0.04  -0.02
    24   1    -0.06  -0.05   0.06    -0.22  -0.26  -0.26     0.16   0.10   0.02
    25   8     0.12   0.24   0.12     0.10   0.11   0.02     0.03  -0.14  -0.03
    26   6     0.01   0.01   0.05     0.01   0.01   0.01     0.02   0.00   0.02
    27   1    -0.03  -0.20  -0.09     0.09   0.12   0.14    -0.11  -0.04  -0.16
    28   7     0.03   0.01   0.03     0.02   0.02   0.03     0.01   0.02   0.08
    29   6     0.04   0.08   0.06     0.03   0.01   0.02     0.06  -0.02   0.03
    30   8    -0.01  -0.01   0.03     0.00  -0.06   0.01     0.12   0.05   0.09
    31   1     0.13   0.27   0.12     0.12   0.10   0.03     0.06  -0.14  -0.03
    32   1    -0.06  -0.16   0.01    -0.08  -0.17  -0.07     0.03   0.07  -0.13
    33  17    -0.09  -0.02  -0.05     0.01  -0.02  -0.02    -0.03   0.01  -0.06
    34   1     0.04  -0.04   0.15     0.00   0.06  -0.07     0.00   0.08  -0.13
    35   1     0.08  -0.14  -0.06    -0.03   0.05   0.00    -0.02   0.04  -0.05
    36   8    -0.03   0.06  -0.26    -0.05   0.00   0.02    -0.05   0.09  -0.18
    37   1    -0.05   0.10  -0.32    -0.05  -0.02   0.04    -0.03   0.09  -0.14
    38   1    -0.04   0.00   0.10    -0.01   0.02   0.01     0.00   0.02   0.01
    39   1     0.03   0.01   0.02     0.00   0.02   0.07     0.02   0.01   0.10
    40   1     0.02   0.00   0.03     0.04   0.05   0.03    -0.01   0.06   0.08
                      7                      8                      9
                      A                      A                      A
 Frequencies --     83.2887                86.4396               110.1184
 Red. masses --      4.8889                 4.4330                 6.4288
 Frc consts  --      0.0200                 0.0195                 0.0459
 IR Inten    --     10.7007                 6.2762                10.7313
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02   0.00     0.04  -0.04   0.02    -0.04   0.08  -0.03
     2   6    -0.05  -0.04   0.04     0.08   0.05   0.00    -0.08   0.03   0.00
     3   6    -0.10   0.15   0.13     0.14  -0.11  -0.07    -0.15   0.11   0.02
     4   1    -0.17   0.19   0.23     0.23  -0.15  -0.15    -0.18   0.13   0.05
     5   1    -0.13   0.12   0.17     0.18  -0.06  -0.10    -0.18   0.09   0.07
     6   1    -0.03   0.27   0.06     0.07  -0.22  -0.02    -0.14   0.17  -0.02
     7   6     0.04  -0.08  -0.12    -0.06   0.15   0.13    -0.01  -0.02  -0.04
     8   1     0.11  -0.26  -0.20    -0.14   0.30   0.20     0.07  -0.11  -0.07
     9   1     0.07   0.07  -0.26    -0.13   0.00   0.24     0.01   0.06  -0.11
    10   1    -0.01  -0.09  -0.02     0.00   0.21   0.06    -0.05  -0.06   0.03
    11   6     0.00  -0.02   0.01     0.02  -0.04   0.00    -0.03   0.02   0.04
    12   8     0.05  -0.05   0.13     0.03  -0.05   0.02     0.00  -0.04   0.06
    13   7    -0.03  -0.01   0.00     0.08  -0.09   0.06    -0.03   0.11  -0.12
    14   1    -0.04  -0.02  -0.01     0.07  -0.09   0.22     0.03   0.14  -0.30
    15   1    -0.04   0.00   0.00     0.21  -0.20   0.01    -0.12   0.25  -0.08
    16  29    -0.02  -0.02  -0.01     0.00  -0.01  -0.07     0.04  -0.01  -0.06
    17   1     0.01  -0.09   0.07     0.00  -0.04   0.05     0.12  -0.04  -0.02
    18   1     0.04   0.10   0.15     0.08   0.01   0.05     0.17  -0.09  -0.06
    19   1     0.03   0.15   0.02     0.08   0.03   0.01     0.16  -0.11  -0.01
    20   6     0.03   0.09   0.07     0.06   0.00   0.04     0.15  -0.09  -0.02
    21   6     0.00  -0.02   0.02     0.00  -0.02   0.02     0.11  -0.04   0.00
    22   1    -0.03   0.04  -0.15    -0.04  -0.01  -0.01     0.05  -0.08   0.07
    23   6    -0.04  -0.04  -0.07    -0.05  -0.04   0.02     0.08  -0.06   0.04
    24   1    -0.10  -0.12  -0.12    -0.10  -0.06   0.00     0.08  -0.02   0.06
    25   8    -0.04  -0.08  -0.01    -0.10  -0.04  -0.02     0.06  -0.04  -0.03
    26   6    -0.01  -0.02   0.02    -0.02   0.01  -0.02     0.10   0.01  -0.02
    27   1     0.03   0.09   0.10     0.07  -0.01   0.08     0.16  -0.12   0.00
    28   7    -0.03  -0.07  -0.05    -0.01  -0.01  -0.08     0.12   0.05   0.01
    29   6     0.03   0.08   0.03    -0.02   0.07  -0.01     0.08  -0.01  -0.02
    30   8     0.15   0.28   0.09     0.05   0.22   0.01     0.09   0.01  -0.03
    31   1     0.01   0.00   0.01    -0.10   0.01  -0.01     0.05  -0.05  -0.03
    32   1    -0.03  -0.06  -0.02    -0.03  -0.07   0.06     0.08  -0.09   0.02
    33  17     0.06  -0.03  -0.05    -0.09  -0.01   0.10    -0.25  -0.03   0.11
    34   1    -0.11  -0.16   0.12     0.18   0.17  -0.06    -0.11  -0.03   0.04
    35   1     0.00  -0.03   0.00     0.00  -0.05  -0.01    -0.01   0.14   0.02
    36   8    -0.03   0.02  -0.10    -0.02  -0.01  -0.07    -0.05   0.01   0.11
    37   1     0.00   0.02  -0.07    -0.04   0.00  -0.09    -0.04  -0.05   0.18
    38   1     0.01  -0.06   0.08    -0.01  -0.01   0.01     0.07   0.04  -0.04
    39   1    -0.05  -0.05  -0.11    -0.01   0.00  -0.10     0.11   0.04   0.10
    40   1    -0.04  -0.13  -0.04     0.01  -0.05  -0.08     0.18   0.12   0.00
                     10                     11                     12
                      A                      A                      A
 Frequencies --    135.4606               143.9411               165.2866
 Red. masses --     10.8724                 3.9606                 6.4571
 Frc consts  --      0.1175                 0.0483                 0.1039
 IR Inten    --      4.3854                 2.6980                14.1161
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02   0.02    -0.01   0.02   0.01    -0.03  -0.06  -0.05
     2   6     0.03  -0.02   0.04    -0.01  -0.02  -0.01    -0.04  -0.02  -0.01
     3   6     0.02   0.03   0.06     0.01  -0.04  -0.02    -0.07   0.02   0.00
     4   1    -0.04   0.07   0.10     0.00  -0.03  -0.01     0.01  -0.04   0.00
     5   1     0.01  -0.02   0.04     0.02  -0.05  -0.04    -0.07   0.10   0.08
     6   1     0.09   0.07   0.06     0.04  -0.04   0.01    -0.16   0.01  -0.05
     7   6     0.03  -0.01  -0.01     0.03  -0.05  -0.02    -0.08   0.01  -0.03
     8   1     0.12  -0.13  -0.05     0.04  -0.06  -0.03    -0.08  -0.01  -0.04
     9   1    -0.02   0.08  -0.12     0.05  -0.04  -0.02    -0.11   0.02  -0.05
    10   1    -0.01   0.02   0.12     0.02  -0.08  -0.03    -0.07   0.05   0.00
    11   6     0.05  -0.09   0.11     0.00   0.04   0.01    -0.05  -0.10  -0.04
    12   8     0.24  -0.29   0.47     0.00   0.04   0.02    -0.07  -0.12  -0.10
    13   7     0.04  -0.01  -0.01    -0.04   0.03   0.03     0.00  -0.07  -0.04
    14   1    -0.01  -0.03   0.08    -0.02   0.04  -0.06     0.04  -0.05  -0.12
    15   1     0.15  -0.04  -0.04    -0.13   0.08   0.06    -0.09  -0.04  -0.02
    16  29     0.00   0.04  -0.06     0.03   0.03   0.11     0.09  -0.04   0.12
    17   1    -0.04   0.05  -0.01    -0.07  -0.05   0.06     0.07   0.05  -0.05
    18   1     0.06  -0.03  -0.08     0.07  -0.03   0.00     0.17  -0.02  -0.11
    19   1     0.05  -0.06  -0.01     0.29  -0.03  -0.03     0.09  -0.05  -0.03
    20   6     0.03  -0.04  -0.02     0.14  -0.01   0.04     0.11  -0.04  -0.05
    21   6    -0.02   0.03   0.00     0.01  -0.04   0.00     0.03   0.05  -0.03
    22   1    -0.05  -0.01   0.09     0.18   0.01  -0.07    -0.23  -0.05   0.14
    23   6    -0.05   0.02   0.07     0.03  -0.03   0.04    -0.10  -0.02   0.05
    24   1    -0.07   0.06   0.09    -0.13  -0.09  -0.01    -0.09   0.08   0.10
    25   8    -0.04   0.11  -0.02    -0.02   0.07  -0.05    -0.14   0.03  -0.05
    26   6    -0.03   0.07  -0.06    -0.02  -0.08  -0.10     0.02   0.17  -0.05
    27   1     0.04  -0.07   0.01     0.17   0.07   0.19     0.12  -0.11  -0.03
    28   7     0.02   0.12  -0.02    -0.07  -0.15  -0.19     0.06   0.22   0.02
    29   6    -0.10  -0.03  -0.08    -0.03   0.00  -0.10    -0.04   0.11  -0.07
    30   8    -0.21  -0.22  -0.14    -0.04   0.01  -0.11    -0.04   0.15  -0.10
    31   1    -0.10   0.04  -0.05    -0.02   0.13  -0.04    -0.21   0.00  -0.08
    32   1    -0.04  -0.01   0.08     0.06   0.01   0.23    -0.10  -0.15  -0.04
    33  17     0.05   0.05   0.02    -0.05   0.02   0.01     0.08  -0.01  -0.02
    34   1     0.02  -0.05   0.06    -0.04  -0.02  -0.03    -0.01  -0.03   0.02
    35   1     0.02   0.01   0.05     0.00   0.01   0.01    -0.03  -0.04  -0.04
    36   8    -0.15   0.06  -0.20     0.00   0.05  -0.04    -0.09  -0.12   0.08
    37   1    -0.11   0.00  -0.10     0.00   0.07  -0.05    -0.12  -0.18   0.10
    38   1    -0.05   0.11  -0.12     0.04  -0.13  -0.05    -0.03   0.22  -0.10
    39   1     0.02   0.10   0.08    -0.01  -0.12  -0.44     0.02   0.21   0.14
    40   1     0.07   0.21  -0.03    -0.24  -0.35  -0.17     0.07   0.33   0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    172.8436               189.1006               205.3271
 Red. masses --      4.6181                 3.1718                 7.0057
 Frc consts  --      0.0813                 0.0668                 0.1740
 IR Inten    --     13.6497                 1.2563                 7.8863
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09   0.06  -0.08    -0.02  -0.05  -0.10    -0.02  -0.09  -0.02
     2   6     0.05   0.04  -0.01    -0.04   0.04  -0.03    -0.02  -0.06  -0.01
     3   6    -0.06   0.08  -0.02    -0.15   0.09  -0.02     0.00  -0.04   0.01
     4   1    -0.02   0.05  -0.06     0.01  -0.02  -0.07    -0.01  -0.04   0.02
     5   1    -0.10   0.12   0.09    -0.17   0.28   0.18     0.00  -0.05  -0.01
     6   1    -0.15   0.09  -0.08    -0.38   0.08  -0.16     0.02  -0.04   0.01
     7   6     0.05   0.03   0.06    -0.13   0.11   0.03    -0.05  -0.02  -0.06
     8   1     0.16   0.00   0.07    -0.30   0.29   0.09     0.05  -0.16  -0.11
     9   1     0.00   0.06   0.00    -0.12  -0.04   0.19    -0.14   0.09  -0.21
    10   1     0.00   0.02   0.16    -0.04   0.15  -0.15    -0.09   0.05   0.11
    11   6     0.07  -0.02  -0.04     0.07  -0.04  -0.02    -0.09  -0.14  -0.03
    12   8     0.09  -0.10  -0.04     0.09  -0.01   0.07    -0.09  -0.17  -0.07
    13   7     0.09   0.08  -0.14    -0.03  -0.08  -0.01     0.05  -0.12  -0.03
    14   1     0.14   0.10  -0.31    -0.05  -0.09   0.10     0.00  -0.14   0.15
    15   1    -0.03   0.20  -0.09     0.01  -0.18  -0.03     0.16  -0.22  -0.07
    16  29     0.11  -0.04   0.01    -0.02   0.03   0.01     0.04   0.12   0.00
    17   1    -0.09   0.02   0.00    -0.02  -0.01   0.01     0.00  -0.04   0.01
    18   1    -0.18   0.09   0.09     0.00  -0.02  -0.01    -0.03   0.01   0.06
    19   1    -0.29   0.13   0.03     0.07  -0.03  -0.01    -0.10   0.03   0.02
    20   6    -0.21   0.08   0.01     0.03  -0.01   0.01    -0.05   0.00   0.01
    21   6    -0.09   0.02   0.00     0.00  -0.01   0.00     0.02  -0.04   0.00
    22   1     0.01   0.09  -0.11     0.07   0.00  -0.02     0.28   0.07  -0.21
    23   6    -0.04   0.06  -0.06     0.02  -0.01   0.01     0.10   0.00  -0.05
    24   1    -0.05   0.00  -0.09    -0.02  -0.03   0.00    -0.03  -0.14  -0.13
    25   8    -0.09   0.02   0.08     0.03   0.01  -0.02     0.07  -0.04   0.05
    26   6    -0.07  -0.05   0.04    -0.01  -0.03  -0.01     0.02  -0.09   0.04
    27   1    -0.23   0.07  -0.09     0.04   0.02   0.05    -0.06  -0.02  -0.05
    28   7    -0.06  -0.09  -0.04    -0.02  -0.03  -0.02     0.01  -0.09   0.02
    29   6    -0.08   0.00   0.05     0.01  -0.02  -0.01     0.05  -0.05   0.05
    30   8    -0.09   0.01   0.03     0.01  -0.02   0.00     0.07  -0.01   0.04
    31   1    -0.10   0.04   0.08     0.05   0.01  -0.01     0.10   0.00   0.06
    32   1    -0.04   0.11  -0.02     0.03   0.02   0.07     0.13   0.11   0.15
    33  17    -0.05  -0.01   0.03     0.01   0.02  -0.01    -0.02   0.24   0.01
    34   1     0.08   0.02   0.04     0.05   0.04   0.04     0.00  -0.06   0.01
    35   1     0.12   0.09  -0.04    -0.05  -0.08  -0.13    -0.03  -0.06   0.00
    36   8     0.01  -0.02   0.04     0.19  -0.10   0.03    -0.19  -0.13   0.03
    37   1     0.00  -0.09   0.09     0.29  -0.10   0.14    -0.27  -0.19   0.00
    38   1    -0.04  -0.08   0.08     0.00  -0.03  -0.01     0.03  -0.11   0.06
    39   1    -0.02  -0.08  -0.17     0.00  -0.03  -0.06     0.08  -0.10  -0.07
    40   1    -0.12  -0.20  -0.03    -0.05  -0.06  -0.01    -0.03  -0.16   0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    217.3260               239.7873               249.5544
 Red. masses --      1.0959                 2.0500                 1.7319
 Frc consts  --      0.0305                 0.0694                 0.0635
 IR Inten    --      0.4525                 6.6280                 1.3124
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.04   0.02  -0.04    -0.02   0.01  -0.01
     2   6     0.00   0.00   0.00     0.04   0.04  -0.02    -0.01   0.03  -0.04
     3   6     0.00   0.00   0.00    -0.03   0.01  -0.06    -0.06  -0.02  -0.08
     4   1     0.00   0.00  -0.01    -0.09   0.07  -0.10    -0.12   0.03  -0.13
     5   1    -0.01   0.00   0.00    -0.06  -0.08  -0.06    -0.10  -0.11  -0.09
     6   1    -0.01   0.00  -0.01     0.01   0.01  -0.04    -0.03  -0.03  -0.04
     7   6     0.00   0.00   0.00     0.04   0.02   0.04     0.00   0.01   0.00
     8   1     0.02  -0.01   0.00     0.41  -0.23  -0.01     0.35  -0.27  -0.07
     9   1    -0.01   0.01  -0.01    -0.14   0.23  -0.27    -0.18   0.25  -0.33
    10   1    -0.01   0.00   0.02    -0.13   0.04   0.47    -0.18   0.04   0.43
    11   6     0.00  -0.01   0.00     0.02  -0.01  -0.02     0.00   0.02   0.01
    12   8     0.00  -0.01  -0.01     0.03  -0.03  -0.04     0.00   0.03   0.03
    13   7     0.01   0.00  -0.01     0.04   0.01  -0.01     0.01  -0.05   0.08
    14   1     0.00   0.00   0.00     0.04   0.01   0.01     0.00  -0.04   0.24
    15   1     0.01  -0.01  -0.01     0.04  -0.02  -0.01     0.09  -0.18   0.04
    16  29     0.00   0.01   0.00    -0.03  -0.01   0.01     0.00   0.01   0.01
    17   1     0.01  -0.02   0.02    -0.11   0.02   0.03     0.09  -0.02  -0.03
    18   1    -0.13  -0.02   0.00    -0.08  -0.07  -0.06     0.09   0.05   0.03
    19   1     0.18  -0.04  -0.01     0.20  -0.11  -0.01    -0.13   0.08   0.00
    20   6     0.02   0.03   0.03     0.03  -0.02   0.03     0.00   0.01  -0.03
    21   6     0.00   0.00   0.01    -0.06   0.01   0.02     0.05   0.00  -0.02
    22   1    -0.41  -0.19   0.34     0.05   0.03   0.02    -0.02  -0.02  -0.02
    23   6    -0.02  -0.02  -0.01    -0.06   0.01   0.09     0.05  -0.01  -0.06
    24   1     0.40   0.22   0.16    -0.17  -0.02   0.06     0.11   0.00  -0.05
    25   8     0.01   0.00  -0.01     0.08   0.00  -0.10    -0.06   0.00   0.07
    26   6     0.00  -0.01   0.01    -0.07   0.01  -0.03     0.05   0.00   0.02
    27   1     0.03   0.20   0.12     0.06   0.09   0.16    -0.02  -0.09  -0.12
    28   7    -0.02  -0.03  -0.02    -0.06   0.03   0.01     0.04  -0.02  -0.01
    29   6     0.00   0.00   0.00     0.01  -0.01  -0.02     0.00   0.01   0.01
    30   8     0.00  -0.01   0.01     0.05  -0.01   0.06    -0.03   0.01  -0.05
    31   1     0.02  -0.01  -0.01     0.17  -0.01  -0.07    -0.13   0.00   0.05
    32   1    -0.12  -0.11  -0.54    -0.04   0.03   0.23     0.03  -0.02  -0.14
    33  17     0.00   0.02   0.00     0.01   0.01   0.00     0.00  -0.03   0.00
    34   1     0.01   0.00   0.00     0.07   0.04  -0.02     0.00   0.04  -0.04
    35   1     0.00   0.00   0.00     0.02   0.03  -0.04    -0.08  -0.01  -0.05
    36   8    -0.01  -0.01   0.00    -0.01  -0.01   0.03     0.03   0.01   0.02
    37   1    -0.01  -0.01   0.00    -0.03  -0.04   0.04     0.04   0.01   0.04
    38   1     0.01  -0.02   0.02    -0.08   0.02  -0.05     0.06  -0.01   0.03
    39   1    -0.02  -0.02  -0.07    -0.06   0.02   0.05     0.03  -0.01  -0.03
    40   1    -0.04  -0.08  -0.02    -0.06   0.07   0.01     0.04  -0.05  -0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --    261.4419               278.6427               279.7028
 Red. masses --      2.0202                 1.4350                 1.1592
 Frc consts  --      0.0814                 0.0656                 0.0534
 IR Inten    --      2.7339                 3.0655                 0.4526
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.05  -0.01    -0.01  -0.01   0.03    -0.01   0.00  -0.02
     2   6     0.01   0.04  -0.05    -0.01  -0.02   0.01    -0.01   0.01  -0.01
     3   6    -0.12   0.03  -0.10     0.01  -0.04   0.01    -0.01   0.02  -0.01
     4   1    -0.03  -0.02  -0.19     0.30  -0.25  -0.06    -0.36   0.27   0.08
     5   1    -0.17   0.11   0.06     0.05   0.28   0.19    -0.06  -0.35  -0.24
     6   1    -0.29   0.01  -0.19    -0.33  -0.15  -0.10     0.39   0.15   0.14
     7   6     0.14  -0.08   0.00    -0.02   0.00  -0.05    -0.01   0.00   0.03
     8   1    -0.02   0.13   0.08     0.02  -0.11  -0.10    -0.07   0.09   0.07
     9   1     0.35  -0.23   0.27    -0.06   0.09  -0.16     0.01  -0.07   0.11
    10   1     0.19  -0.25  -0.30    -0.04   0.05   0.05     0.01  -0.02  -0.06
    11   6    -0.03   0.02   0.01    -0.01   0.01   0.02     0.00  -0.01  -0.01
    12   8    -0.01  -0.02   0.00    -0.02   0.03   0.01     0.00  -0.01   0.00
    13   7     0.07  -0.05   0.10    -0.01   0.00   0.01     0.01  -0.02   0.00
    14   1     0.08  -0.03   0.34    -0.01   0.00  -0.01     0.01  -0.01   0.03
    15   1     0.20  -0.25   0.04    -0.01   0.02   0.01     0.02  -0.05  -0.01
    16  29     0.01   0.00   0.00     0.03   0.02  -0.01     0.01   0.00   0.00
    17   1    -0.02   0.01   0.01    -0.02   0.01   0.03     0.01   0.01   0.02
    18   1     0.00   0.00   0.00     0.27   0.13   0.17     0.25   0.11   0.13
    19   1    -0.01   0.00   0.01    -0.35   0.22   0.07    -0.29   0.18   0.06
    20   6    -0.01   0.00   0.01    -0.03   0.01   0.03    -0.02   0.01   0.02
    21   6    -0.01   0.00   0.01    -0.01   0.01   0.03     0.00   0.01   0.02
    22   1    -0.01   0.00   0.01    -0.09  -0.04   0.13    -0.07  -0.03   0.10
    23   6    -0.01   0.00   0.01    -0.04   0.00   0.07    -0.02   0.00   0.05
    24   1    -0.02   0.00   0.01     0.01   0.06   0.10     0.02   0.05   0.08
    25   8     0.01   0.00  -0.01     0.04   0.00  -0.06     0.02  -0.01  -0.04
    26   6    -0.01   0.00   0.00    -0.01   0.01  -0.01     0.00   0.01   0.00
    27   1    -0.01   0.00   0.01    -0.07  -0.31  -0.15    -0.04  -0.27  -0.14
    28   7     0.00   0.01   0.00    -0.01   0.00  -0.04    -0.01  -0.01  -0.03
    29   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.01   0.00  -0.01
    30   8     0.01   0.00   0.01     0.02  -0.02   0.02     0.01  -0.01   0.01
    31   1     0.03  -0.01  -0.01     0.08  -0.03  -0.05     0.04  -0.03  -0.04
    32   1    -0.01   0.00   0.03    -0.05  -0.03   0.00    -0.03  -0.03  -0.01
    33  17     0.00  -0.01   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    34   1    -0.04   0.03  -0.07    -0.01  -0.02   0.01    -0.02   0.02  -0.01
    35   1    -0.08   0.03  -0.06     0.00  -0.01   0.03    -0.02   0.00  -0.03
    36   8    -0.07   0.04   0.02     0.00   0.01   0.00     0.01  -0.01   0.00
    37   1    -0.10   0.00   0.03    -0.01   0.03  -0.02     0.03  -0.02   0.02
    38   1    -0.01   0.01   0.00     0.01   0.01  -0.01     0.02   0.00   0.00
    39   1     0.00   0.01   0.00     0.00   0.01  -0.09    -0.01   0.00  -0.08
    40   1     0.00   0.01   0.00    -0.04  -0.05  -0.04    -0.04  -0.05  -0.03
                     22                     23                     24
                      A                      A                      A
 Frequencies --    285.5693               304.3608               306.6564
 Red. masses --      3.2390                 7.4519                 3.1014
 Frc consts  --      0.1556                 0.4067                 0.1718
 IR Inten    --     33.9255                72.1719                25.6409
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.02   0.02     0.07  -0.01  -0.05     0.02  -0.01  -0.01
     2   6    -0.07  -0.02   0.00     0.06  -0.01  -0.01     0.01  -0.01   0.00
     3   6    -0.03  -0.05   0.01     0.05   0.05   0.02     0.01   0.01   0.01
     4   1    -0.20   0.07   0.05     0.06   0.04   0.06     0.01   0.00   0.02
     5   1    -0.04  -0.24  -0.15     0.05   0.10   0.06     0.02   0.02   0.01
     6   1     0.19  -0.01   0.11     0.04   0.09  -0.03     0.01   0.02   0.00
     7   6    -0.10   0.00  -0.06     0.06  -0.01   0.07     0.00   0.00   0.01
     8   1    -0.14  -0.04  -0.10     0.04   0.10   0.13    -0.01   0.02   0.02
     9   1    -0.10   0.03  -0.10     0.05  -0.09   0.16     0.00  -0.02   0.03
    10   1    -0.07   0.06  -0.06     0.06  -0.04   0.02     0.01   0.00  -0.01
    11   6    -0.03   0.02   0.02     0.03  -0.06  -0.06     0.00  -0.02  -0.02
    12   8    -0.04   0.06   0.04     0.04  -0.12  -0.09     0.00  -0.03  -0.02
    13   7     0.00  -0.05   0.03    -0.01   0.04  -0.09     0.00   0.01  -0.03
    14   1     0.00  -0.05   0.16    -0.07   0.00  -0.16    -0.02   0.00  -0.04
    15   1     0.08  -0.14   0.00    -0.05   0.12  -0.07     0.01   0.02  -0.03
    16  29     0.11   0.06  -0.04    -0.08   0.18   0.05    -0.01   0.07   0.00
    17   1    -0.13   0.00   0.03    -0.07  -0.11   0.05     0.15   0.12  -0.07
    18   1    -0.40  -0.12  -0.10     0.10   0.06   0.21     0.03  -0.05  -0.26
    19   1     0.29  -0.20  -0.03    -0.16   0.17   0.02     0.15  -0.16  -0.03
    20   6    -0.06   0.01   0.03    -0.03   0.01   0.06     0.08  -0.02  -0.09
    21   6    -0.09  -0.01   0.01    -0.01  -0.11   0.01     0.06   0.13  -0.02
    22   1     0.06   0.04  -0.04     0.18  -0.14   0.06    -0.19   0.16  -0.11
    23   6    -0.03   0.02   0.02     0.16  -0.03  -0.02    -0.14   0.03  -0.01
    24   1    -0.09  -0.02  -0.01     0.36   0.01   0.02    -0.34  -0.03  -0.07
    25   8     0.02   0.02  -0.04     0.01   0.05  -0.03     0.00  -0.08   0.06
    26   6    -0.07  -0.03  -0.01    -0.04  -0.09  -0.05     0.08   0.12   0.08
    27   1    -0.03   0.38   0.23    -0.04  -0.10  -0.02     0.09  -0.01  -0.04
    28   7     0.02   0.04   0.01     0.04   0.02   0.06    -0.05  -0.05  -0.07
    29   6    -0.03  -0.01   0.00    -0.03  -0.02  -0.05     0.05   0.03   0.08
    30   8     0.00   0.00   0.05     0.01   0.07  -0.05     0.00  -0.09   0.07
    31   1     0.09   0.04  -0.01     0.07   0.16   0.00    -0.09  -0.24   0.01
    32   1    -0.02   0.08   0.10     0.11   0.13  -0.15    -0.10  -0.16   0.11
    33  17     0.00  -0.10   0.00     0.02  -0.25   0.01     0.00  -0.08   0.00
    34   1    -0.08  -0.02  -0.01     0.08  -0.02   0.02     0.02  -0.01   0.01
    35   1    -0.06  -0.03   0.01     0.09   0.01  -0.03     0.03   0.00   0.00
    36   8     0.02   0.00   0.01    -0.10  -0.04   0.02    -0.03  -0.02   0.01
    37   1     0.05   0.04   0.01    -0.18  -0.14   0.02    -0.05  -0.04   0.00
    38   1    -0.11   0.00  -0.03    -0.10  -0.04  -0.09     0.16   0.04   0.15
    39   1     0.08   0.00   0.04     0.10  -0.04   0.20    -0.08   0.04  -0.38
    40   1     0.03   0.07   0.00     0.07   0.17   0.05    -0.19  -0.33  -0.04
                     25                     26                     27
                      A                      A                      A
 Frequencies --    365.7253               367.5695               395.1013
 Red. masses --      2.8449                 3.6426                 2.6042
 Frc consts  --      0.2242                 0.2900                 0.2395
 IR Inten    --      5.8495                 5.8904                 3.0879
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.11   0.00   0.04     0.02   0.00   0.01    -0.01   0.00   0.00
     2   6     0.03  -0.06   0.07     0.01  -0.01   0.01    -0.01   0.01   0.00
     3   6    -0.12  -0.12   0.01    -0.02  -0.02   0.00     0.00   0.00   0.00
     4   1    -0.24   0.01  -0.13    -0.04   0.00  -0.02     0.01  -0.01   0.00
     5   1    -0.21  -0.33   0.02    -0.04  -0.05   0.01     0.01   0.00  -0.01
     6   1    -0.07  -0.13   0.06    -0.01  -0.02   0.01     0.00  -0.01   0.01
     7   6    -0.08   0.08  -0.16    -0.01   0.01  -0.02     0.00   0.00   0.00
     8   1    -0.39   0.02  -0.27    -0.06   0.00  -0.04     0.01  -0.01   0.00
     9   1    -0.06   0.09  -0.16    -0.01   0.02  -0.03     0.01   0.01   0.00
    10   1     0.09   0.31  -0.32     0.02   0.05  -0.05     0.00  -0.01   0.00
    11   6     0.10   0.05   0.00     0.02   0.01   0.00    -0.02   0.00   0.00
    12   8     0.11  -0.04  -0.08     0.02  -0.01  -0.01    -0.02   0.01   0.01
    13   7     0.07   0.03   0.05     0.01   0.01   0.01     0.02   0.00  -0.01
    14   1     0.06   0.02   0.04     0.00   0.00   0.01     0.02   0.00   0.00
    15   1     0.07   0.04   0.05     0.00   0.01   0.01     0.03  -0.01  -0.02
    16  29    -0.03  -0.01   0.01     0.00   0.01   0.00     0.02   0.00  -0.01
    17   1     0.01  -0.01   0.00    -0.11   0.08  -0.09    -0.17   0.02  -0.09
    18   1     0.05  -0.01   0.00     0.01   0.15   0.04     0.56   0.13  -0.09
    19   1     0.00  -0.01   0.01     0.00   0.23  -0.15     0.13   0.21  -0.21
    20   6     0.02  -0.02   0.00    -0.01   0.13  -0.07     0.20   0.00  -0.09
    21   6     0.01  -0.01   0.00    -0.05   0.04  -0.10    -0.10  -0.01  -0.11
    22   1     0.03   0.00  -0.03    -0.18  -0.08   0.23     0.06  -0.04   0.03
    23   6     0.03   0.00  -0.02    -0.16   0.01   0.14     0.03   0.08  -0.05
    24   1     0.06  -0.02  -0.03    -0.34   0.21   0.22     0.16   0.14   0.00
    25   8     0.00   0.00  -0.01     0.01  -0.03   0.17    -0.03   0.00   0.06
    26   6    -0.01   0.01   0.01     0.02  -0.11  -0.08    -0.11  -0.06  -0.03
    27   1     0.02  -0.05   0.00     0.00   0.15  -0.03     0.25  -0.36   0.08
    28   7    -0.01   0.00   0.00     0.00  -0.06   0.08    -0.06   0.01   0.04
    29   6    -0.01   0.01   0.01     0.10  -0.12  -0.05    -0.05  -0.03   0.06
    30   8    -0.01   0.00   0.02     0.12   0.02  -0.16    -0.02  -0.01   0.13
    31   1     0.00  -0.02  -0.01    -0.10   0.25   0.16     0.01   0.10   0.09
    32   1     0.02   0.03  -0.05    -0.12  -0.17   0.24     0.00   0.20  -0.14
    33  17     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    34   1     0.04  -0.08   0.09     0.01  -0.01   0.02    -0.01   0.01   0.00
    35   1     0.18  -0.05   0.03     0.03  -0.01   0.00    -0.01   0.02   0.01
    36   8    -0.06   0.10   0.07    -0.01   0.01   0.01     0.01  -0.01  -0.01
    37   1    -0.19  -0.01   0.01    -0.03   0.00   0.00     0.03   0.01   0.00
    38   1    -0.01   0.01   0.02     0.03  -0.08  -0.15    -0.18  -0.04  -0.01
    39   1    -0.02   0.01  -0.02     0.03  -0.10   0.24     0.00  -0.03   0.09
    40   1    -0.02  -0.01   0.00     0.07   0.11   0.06    -0.05   0.07   0.03
                     28                     29                     30
                      A                      A                      A
 Frequencies --    415.9914               462.1429               465.0276
 Red. masses --      3.1335                 2.3597                 2.4433
 Frc consts  --      0.3195                 0.2969                 0.3113
 IR Inten    --     11.2861                13.1522                 3.3620
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.10     0.05  -0.09   0.10     0.00   0.00   0.00
     2   6    -0.05  -0.10  -0.11     0.14  -0.10  -0.10     0.00   0.00   0.00
     3   6     0.10   0.07   0.03    -0.04   0.08  -0.08     0.00   0.00   0.00
     4   1     0.16  -0.03   0.32    -0.17   0.18  -0.04     0.00   0.00   0.00
     5   1     0.21   0.29  -0.01    -0.19   0.01   0.15     0.00   0.00   0.00
     6   1     0.14   0.20  -0.06    -0.04   0.30  -0.28     0.00   0.01  -0.01
     7   6    -0.13  -0.12   0.06    -0.01   0.02   0.02     0.00   0.00   0.00
     8   1    -0.02   0.01   0.16     0.00   0.14   0.09     0.00   0.00   0.00
     9   1    -0.28  -0.23   0.08    -0.22  -0.11   0.04    -0.01  -0.01   0.00
    10   1    -0.18  -0.11   0.17     0.01   0.15   0.10     0.00   0.00   0.00
    11   6     0.07   0.10  -0.06     0.05  -0.06   0.12     0.00   0.00   0.00
    12   8     0.13  -0.01  -0.04    -0.03   0.03  -0.02     0.00   0.00   0.00
    13   7    -0.07  -0.04   0.05    -0.09   0.01   0.08     0.00   0.00   0.01
    14   1    -0.09  -0.04   0.25    -0.13  -0.03  -0.23    -0.01   0.00   0.00
    15   1    -0.01  -0.22   0.01    -0.29   0.24   0.15    -0.01   0.00   0.01
    16  29     0.01  -0.01  -0.01     0.02   0.00  -0.02     0.01   0.00   0.00
    17   1    -0.02   0.00  -0.01    -0.01   0.00  -0.01    -0.08   0.12   0.17
    18   1     0.03   0.01  -0.01     0.01   0.01   0.00     0.15  -0.11  -0.20
    19   1     0.01   0.02  -0.02     0.01   0.01  -0.01    -0.05  -0.30   0.25
    20   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.03  -0.14   0.08
    21   6    -0.01   0.00  -0.01    -0.01   0.00  -0.01    -0.04   0.12   0.15
    22   1     0.00   0.00   0.01     0.00   0.00   0.00    -0.25   0.33  -0.18
    23   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.08   0.13  -0.10
    24   1     0.00   0.01   0.01     0.00   0.01   0.00     0.07  -0.09  -0.20
    25   8     0.00   0.00   0.01     0.00   0.00   0.00     0.02   0.00   0.01
    26   6    -0.01  -0.01   0.00    -0.01   0.00   0.00    -0.01  -0.05  -0.01
    27   1     0.01  -0.01   0.01     0.00   0.00   0.01     0.03  -0.36   0.06
    28   7     0.00   0.00  -0.01     0.01   0.01  -0.01    -0.02  -0.04   0.05
    29   6     0.00   0.00   0.01     0.00   0.00   0.01     0.01  -0.07  -0.05
    30   8     0.00   0.00   0.01     0.00   0.00   0.01     0.03   0.04  -0.10
    31   1     0.00   0.01   0.01     0.00   0.00   0.00     0.08   0.18   0.05
    32   1     0.00   0.01   0.00     0.00   0.01   0.00    -0.11   0.12  -0.29
    33  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.05  -0.12  -0.09     0.17  -0.08  -0.10     0.00   0.00   0.00
    35   1     0.03  -0.12  -0.18    -0.08  -0.04   0.08     0.00   0.00   0.00
    36   8    -0.08   0.13   0.12    -0.03  -0.01  -0.01     0.00   0.00   0.00
    37   1    -0.18  -0.09   0.20    -0.21   0.13  -0.34     0.00   0.01  -0.01
    38   1    -0.01  -0.01   0.00    -0.01   0.00   0.00     0.11  -0.04  -0.11
    39   1     0.01   0.00  -0.01     0.02   0.00   0.00    -0.01  -0.06   0.15
    40   1     0.00   0.00  -0.01     0.03   0.01  -0.01     0.04   0.05   0.04
                     31                     32                     33
                      A                      A                      A
 Frequencies --    504.6969               544.5180               558.2643
 Red. masses --      3.2156                 4.1363                 3.7933
 Frc consts  --      0.4826                 0.7226                 0.6965
 IR Inten    --      8.2131                44.1192                 4.2452
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.01   0.02     0.00  -0.01  -0.01     0.01  -0.07  -0.04
     2   6     0.03  -0.11  -0.08     0.00   0.00   0.00     0.05   0.00   0.02
     3   6     0.01   0.04  -0.02     0.00   0.00   0.00     0.00  -0.01   0.01
     4   1    -0.03   0.04   0.13     0.00   0.00   0.00    -0.03   0.02  -0.05
     5   1    -0.01   0.10   0.07     0.00   0.00   0.00    -0.05  -0.07   0.05
     6   1     0.03   0.20  -0.15     0.00   0.00   0.00    -0.02  -0.02   0.01
     7   6    -0.11  -0.07  -0.02     0.00   0.00   0.00     0.06   0.04   0.01
     8   1    -0.13   0.02   0.03     0.00   0.00   0.00     0.03   0.03   0.00
     9   1    -0.28  -0.16  -0.02     0.01   0.00   0.00     0.07   0.04   0.01
    10   1    -0.07   0.07   0.05     0.00   0.00   0.00     0.07   0.05  -0.01
    11   6    -0.02  -0.01   0.09    -0.01   0.00   0.00    -0.01   0.02  -0.03
    12   8    -0.08   0.11   0.07    -0.01   0.02   0.01    -0.01   0.09   0.05
    13   7     0.24   0.00  -0.18     0.03  -0.03  -0.02    -0.01  -0.09  -0.10
    14   1     0.24   0.01   0.14     0.07   0.00  -0.10    -0.02  -0.10  -0.12
    15   1     0.55  -0.14  -0.27    -0.04   0.02   0.00    -0.01  -0.05  -0.10
    16  29    -0.03  -0.01   0.03    -0.02  -0.01   0.01    -0.04  -0.01   0.03
    17   1     0.02   0.00   0.00    -0.14  -0.08   0.07    -0.04   0.09   0.01
    18   1    -0.01  -0.01   0.01    -0.03  -0.05   0.09    -0.02   0.02  -0.11
    19   1    -0.01   0.00   0.01    -0.03  -0.04   0.08     0.00  -0.03   0.00
    20   6     0.00   0.00   0.00    -0.05  -0.05   0.10    -0.02   0.03  -0.04
    21   6     0.02   0.00   0.00    -0.11  -0.06   0.03     0.02   0.05   0.01
    22   1     0.00  -0.01   0.00     0.12  -0.03  -0.04    -0.16   0.12   0.01
    23   6     0.01  -0.01   0.00     0.03   0.01  -0.03    -0.07   0.06   0.00
    24   1     0.00  -0.01   0.00     0.20  -0.05  -0.04    -0.14   0.06   0.00
    25   8    -0.01   0.01  -0.01     0.01  -0.06   0.21    -0.03   0.02  -0.03
    26   6     0.01   0.01   0.00    -0.07   0.09  -0.09     0.03  -0.10  -0.04
    27   1     0.00   0.01  -0.02    -0.04  -0.06   0.14    -0.02   0.03  -0.04
    28   7    -0.03  -0.01   0.03     0.03   0.22  -0.21     0.28  -0.02  -0.14
    29   6     0.00   0.00  -0.01     0.11  -0.05  -0.01    -0.10  -0.05   0.01
    30   8     0.00   0.01  -0.02     0.12  -0.07  -0.01    -0.02   0.00   0.14
    31   1    -0.01   0.01  -0.01    -0.26   0.11   0.14     0.21   0.32   0.07
    32   1     0.01  -0.02   0.00    -0.01   0.24  -0.10    -0.05  -0.09   0.00
    33  17     0.00  -0.01   0.00     0.01   0.00   0.00     0.00   0.01   0.00
    34   1     0.01  -0.10  -0.10     0.00   0.00   0.00     0.09  -0.01   0.06
    35   1     0.03   0.19   0.14     0.00  -0.01   0.00     0.03  -0.09  -0.05
    36   8     0.00   0.02   0.00    -0.01   0.01   0.01    -0.06   0.03   0.04
    37   1    -0.06   0.13  -0.17    -0.01  -0.02   0.03    -0.09  -0.12   0.14
    38   1     0.02   0.00  -0.01    -0.21   0.17  -0.13     0.08  -0.08  -0.11
    39   1    -0.05   0.00   0.02     0.12   0.23  -0.48     0.39  -0.11  -0.01
    40   1    -0.06  -0.01   0.03    -0.14  -0.04  -0.18     0.43   0.04  -0.15
                     34                     35                     36
                      A                      A                      A
 Frequencies --    567.8639               596.5494               619.0335
 Red. masses --      4.2217                 1.9159                 1.3682
 Frc consts  --      0.8021                 0.4017                 0.3089
 IR Inten    --     51.6298                76.3713                32.7442
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.15  -0.08     0.00   0.00   0.00    -0.03  -0.01   0.00
     2   6     0.10   0.00   0.05     0.00   0.00   0.00    -0.02   0.03   0.02
     3   6    -0.01  -0.03   0.03     0.00   0.00   0.00    -0.01  -0.01   0.01
     4   1    -0.07   0.04  -0.11     0.00   0.00   0.00     0.01  -0.02  -0.01
     5   1    -0.10  -0.15   0.10     0.00   0.00   0.00     0.01  -0.02  -0.03
     6   1    -0.04  -0.04   0.02     0.00   0.00   0.00    -0.01  -0.06   0.06
     7   6     0.12   0.09   0.02     0.00   0.00   0.00     0.03   0.02   0.01
     8   1     0.09   0.07   0.01     0.00   0.00   0.00     0.04   0.00   0.00
     9   1     0.15   0.10   0.03     0.00   0.00   0.00     0.09   0.05   0.01
    10   1     0.14   0.09  -0.02     0.00   0.00   0.00     0.01  -0.03  -0.02
    11   6     0.00   0.05  -0.05     0.00   0.00   0.00     0.04  -0.01   0.04
    12   8     0.00   0.17   0.10     0.00   0.00   0.00     0.03  -0.02  -0.02
    13   7    -0.09  -0.18  -0.16    -0.01   0.00   0.00    -0.09   0.03  -0.08
    14   1    -0.14  -0.22  -0.20    -0.02  -0.01   0.01    -0.25  -0.06   0.34
    15   1    -0.09  -0.10  -0.16     0.00   0.00   0.00     0.29  -0.18  -0.20
    16  29     0.03   0.00  -0.01     0.01   0.00  -0.01     0.01  -0.01   0.01
    17   1     0.02  -0.04  -0.01     0.14   0.00   0.04    -0.01   0.00   0.00
    18   1     0.02  -0.01   0.05    -0.10  -0.03   0.00     0.00   0.00   0.00
    19   1     0.00   0.02   0.00    -0.09  -0.06   0.09     0.00   0.00   0.00
    20   6     0.01  -0.01   0.02     0.00   0.01  -0.01     0.00   0.00   0.00
    21   6    -0.01  -0.02  -0.01     0.13   0.03   0.02    -0.01   0.00   0.00
    22   1     0.08  -0.06   0.00    -0.03   0.00  -0.01     0.00   0.00   0.00
    23   6     0.03  -0.03   0.00     0.04  -0.06   0.00     0.00   0.00   0.00
    24   1     0.06  -0.03   0.00    -0.01  -0.07   0.00     0.00   0.00   0.00
    25   8     0.01   0.00   0.00    -0.06   0.00   0.02     0.00   0.00   0.00
    26   6    -0.01   0.04   0.03     0.02   0.03  -0.07     0.00   0.00   0.00
    27   1     0.01  -0.02   0.02    -0.04   0.08  -0.19     0.00   0.00   0.01
    28   7    -0.15  -0.01   0.10    -0.11   0.03   0.01     0.01   0.01   0.00
    29   6     0.04   0.03  -0.01    -0.07  -0.09  -0.05     0.00   0.00   0.00
    30   8     0.00   0.01  -0.09     0.03  -0.01   0.09     0.00   0.00   0.00
    31   1    -0.11  -0.19  -0.06     0.22   0.73   0.18     0.00   0.01   0.00
    32   1     0.02   0.04   0.00     0.06  -0.17   0.00     0.00   0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.18  -0.01   0.11     0.00   0.00   0.00     0.00   0.03   0.03
    35   1     0.03  -0.23  -0.12     0.00  -0.01   0.00    -0.05   0.02   0.01
    36   8    -0.10   0.08   0.08     0.00   0.00   0.00     0.03   0.00   0.04
    37   1    -0.14  -0.20   0.28     0.00   0.00   0.00    -0.34   0.28  -0.63
    38   1    -0.03   0.03   0.07     0.13   0.09  -0.26    -0.01   0.01  -0.01
    39   1    -0.21   0.04   0.02    -0.19   0.07   0.01     0.03   0.01  -0.05
    40   1    -0.25  -0.04   0.11    -0.21   0.07   0.02    -0.04  -0.03   0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --    630.9371               661.4092               707.8868
 Red. masses --      1.5170                 1.5439                 1.9199
 Frc consts  --      0.3558                 0.3979                 0.5668
 IR Inten    --    149.3089                68.6053                51.8192
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02  -0.02     0.00   0.00   0.01     0.04   0.04  -0.08
     2   6    -0.08   0.06   0.00     0.00   0.00   0.00     0.03  -0.03   0.00
     3   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.00  -0.02   0.03
     4   1     0.05  -0.02  -0.01     0.00   0.00   0.00     0.00  -0.02   0.04
     5   1     0.07   0.05  -0.12     0.00   0.00   0.00     0.00  -0.02   0.03
     6   1     0.03  -0.06   0.07     0.00   0.00   0.00     0.01   0.00   0.01
     7   6    -0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.04  -0.05   0.00     0.00   0.00   0.00    -0.04   0.01  -0.01
     9   1     0.09   0.02   0.02     0.00   0.00   0.00    -0.05  -0.02  -0.01
    10   1    -0.06  -0.14  -0.02     0.00   0.00   0.00     0.03   0.07   0.00
    11   6     0.02   0.01   0.01     0.00   0.00   0.01    -0.03  -0.01  -0.09
    12   8     0.03   0.01   0.01     0.00   0.00   0.00    -0.01   0.05   0.06
    13   7     0.09  -0.11   0.02     0.00  -0.01   0.00     0.00   0.06   0.04
    14   1     0.32   0.01  -0.47     0.02   0.00  -0.03    -0.03   0.04   0.09
    15   1    -0.34   0.15   0.15    -0.01   0.01   0.01    -0.05  -0.04   0.04
    16  29    -0.01   0.01  -0.01    -0.01  -0.01   0.00     0.01   0.00   0.01
    17   1     0.01   0.00   0.00    -0.01  -0.02  -0.04     0.01  -0.01  -0.03
    18   1     0.00   0.00   0.00     0.05   0.02   0.00     0.01   0.00   0.04
    19   1     0.00   0.00   0.00     0.05   0.06  -0.08     0.02   0.01  -0.03
    20   6     0.00   0.00   0.00     0.00   0.01  -0.01     0.00  -0.01   0.01
    21   6     0.01   0.00   0.00    -0.05  -0.02  -0.02    -0.03  -0.01  -0.01
    22   1     0.00   0.00   0.00     0.05  -0.04   0.01     0.04  -0.03   0.00
    23   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.01   0.03   0.01     0.03   0.00   0.00
    25   8     0.00   0.00   0.00     0.02  -0.08  -0.04     0.00  -0.06   0.00
    26   6     0.00   0.00   0.01     0.00   0.03   0.09     0.00   0.04   0.03
    27   1     0.00   0.00  -0.01     0.02  -0.01   0.08     0.00  -0.01   0.05
    28   7    -0.01  -0.01   0.01     0.05   0.03   0.05    -0.05  -0.04  -0.10
    29   6    -0.01   0.00   0.00     0.01   0.01   0.05     0.05   0.07   0.04
    30   8    -0.01   0.00   0.00    -0.05   0.02  -0.09    -0.02  -0.03  -0.03
    31   1     0.01   0.00   0.00     0.53   0.54   0.19     0.23   0.30   0.11
    32   1     0.00  -0.01   0.00    -0.01   0.07   0.02    -0.01   0.06   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.06   0.05   0.02     0.00   0.00   0.00     0.03  -0.04   0.02
    35   1    -0.04  -0.03  -0.04    -0.01   0.00   0.01     0.08   0.00  -0.10
    36   8     0.02   0.01   0.06     0.00   0.01   0.00    -0.02  -0.07   0.02
    37   1    -0.31   0.21  -0.50     0.03   0.00   0.04    -0.18  -0.02  -0.22
    38   1     0.01  -0.01   0.01    -0.07   0.04   0.12    -0.01  -0.03   0.16
    39   1    -0.02  -0.01   0.03     0.18   0.05  -0.34    -0.31  -0.01   0.41
    40   1     0.02   0.01   0.00    -0.20  -0.29   0.09     0.47   0.28  -0.17
                     40                     41                     42
                      A                      A                      A
 Frequencies --    718.8368               765.7777               773.0519
 Red. masses --      2.6186                 3.8280                 3.2928
 Frc consts  --      0.7972                 1.3226                 1.1594
 IR Inten    --    170.1845                66.2204               129.3750
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.07   0.12    -0.01   0.01  -0.01     0.06  -0.06   0.05
     2   6    -0.05   0.04   0.00     0.02  -0.02   0.00    -0.12   0.10   0.02
     3   6     0.00   0.03  -0.04     0.00  -0.01   0.01    -0.01   0.06  -0.06
     4   1     0.01   0.03  -0.06    -0.01   0.00   0.02     0.09  -0.01  -0.09
     5   1     0.00   0.02  -0.05    -0.02  -0.02   0.04     0.11   0.09  -0.28
     6   1    -0.01   0.00  -0.01    -0.01   0.02  -0.02     0.03  -0.11   0.12
     7   6     0.00   0.01   0.00     0.01   0.01   0.00    -0.06  -0.03   0.00
     8   1     0.06  -0.02   0.01    -0.01   0.02   0.00     0.04  -0.11  -0.02
     9   1     0.09   0.04   0.02    -0.03  -0.01  -0.01     0.18   0.06   0.04
    10   1    -0.05  -0.12  -0.01     0.02   0.05   0.01    -0.15  -0.29  -0.07
    11   6     0.06   0.01   0.14    -0.03   0.03   0.00     0.19  -0.16   0.06
    12   8     0.02  -0.08  -0.10    -0.01  -0.03   0.00     0.06   0.18  -0.01
    13   7    -0.01  -0.09  -0.09     0.00  -0.01  -0.01     0.00   0.07   0.02
    14   1    -0.01  -0.08  -0.08     0.01   0.00   0.00    -0.13  -0.01   0.10
    15   1     0.12   0.01  -0.11    -0.01  -0.03  -0.01     0.15   0.08  -0.01
    16  29     0.00   0.01   0.01     0.00   0.00   0.01     0.00  -0.01   0.00
    17   1     0.01  -0.01  -0.02     0.06   0.04   0.03     0.01   0.00   0.00
    18   1     0.00  -0.01   0.03    -0.02   0.02  -0.10     0.00   0.00  -0.01
    19   1     0.01   0.01  -0.01    -0.02  -0.02   0.00     0.00   0.00   0.00
    20   6     0.00  -0.01   0.01     0.02   0.04  -0.06     0.00   0.00  -0.01
    21   6    -0.02  -0.01  -0.01     0.06   0.04   0.03     0.01   0.00   0.00
    22   1     0.03  -0.02   0.00    -0.03   0.01   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.04  -0.05   0.01     0.00  -0.01   0.00
    24   1     0.02   0.00   0.00    -0.01  -0.07   0.00     0.00  -0.01   0.00
    25   8     0.00  -0.05   0.00     0.19  -0.04   0.07     0.03  -0.01   0.01
    26   6     0.00   0.03   0.02    -0.06  -0.01   0.03    -0.01   0.00   0.00
    27   1     0.00  -0.01   0.03     0.00   0.06  -0.15     0.00   0.01  -0.02
    28   7    -0.04  -0.04  -0.09    -0.06   0.08  -0.11    -0.01   0.01  -0.01
    29   6     0.05   0.06   0.03    -0.15  -0.22   0.14    -0.02  -0.03   0.02
    30   8    -0.01  -0.03  -0.02    -0.11   0.16  -0.08    -0.02   0.02  -0.01
    31   1     0.15   0.21   0.08     0.42  -0.61   0.09     0.06  -0.08   0.01
    32   1     0.00   0.04   0.00     0.05  -0.16   0.00     0.01  -0.02   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03   0.07  -0.02     0.01  -0.01  -0.01    -0.05   0.09   0.09
    35   1    -0.13   0.01   0.16    -0.01   0.00  -0.01     0.03   0.03   0.10
    36   8     0.03   0.12  -0.03     0.02   0.02   0.01    -0.11  -0.09  -0.06
    37   1     0.27   0.06   0.31     0.05   0.09  -0.03    -0.26  -0.56   0.19
    38   1     0.00  -0.03   0.13     0.02   0.08  -0.19     0.00   0.01  -0.03
    39   1    -0.27  -0.02   0.38    -0.13   0.08   0.03    -0.02   0.01   0.00
    40   1     0.41   0.26  -0.15     0.16   0.12  -0.14     0.01   0.01  -0.01
                     43                     44                     45
                      A                      A                      A
 Frequencies --    855.4403               885.2574               917.2964
 Red. masses --      3.2435                 2.3574                 2.7971
 Frc consts  --      1.3985                 1.0885                 1.3867
 IR Inten    --      8.4810                 0.9363                 8.0159
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.12  -0.18     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.03  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.06  -0.12   0.17     0.00   0.00   0.00     0.00   0.00   0.00
     4   1    -0.03  -0.19   0.37     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.03   0.00   0.09     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.03  -0.08   0.19     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.08   0.08  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.11   0.20   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.05  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.09   0.15   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.12  -0.10   0.21     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.02   0.04  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.20   0.10   0.01     0.00   0.00   0.00    -0.01   0.00   0.01
    15   1    -0.26  -0.21   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.26   0.08   0.23    -0.10   0.11   0.09
    18   1     0.00   0.00   0.00    -0.06   0.02  -0.26     0.14   0.15  -0.45
    19   1     0.00   0.00   0.00    -0.12  -0.14   0.21     0.10   0.00  -0.13
    20   6     0.00   0.00   0.00     0.04   0.07  -0.05    -0.01   0.11  -0.15
    21   6     0.00   0.00   0.00     0.04   0.06   0.07    -0.10   0.06   0.13
    22   1     0.00   0.00   0.00    -0.19   0.16  -0.02     0.02   0.02  -0.07
    23   6     0.00   0.00   0.00     0.07  -0.05   0.03     0.07  -0.15   0.05
    24   1     0.00   0.00   0.00    -0.03  -0.20  -0.05     0.23  -0.43  -0.06
    25   8     0.00   0.00   0.00     0.00  -0.06   0.01    -0.03   0.05  -0.03
    26   6     0.00   0.00   0.00    -0.11  -0.13  -0.09    -0.07   0.06   0.16
    27   1     0.00   0.00   0.00    -0.02   0.03  -0.33     0.03  -0.08   0.02
    28   7     0.00   0.00   0.00    -0.02   0.05   0.00     0.01  -0.01  -0.01
    29   6     0.00   0.00   0.00     0.09   0.18   0.07     0.00  -0.09  -0.09
    30   8     0.00   0.00   0.00    -0.04  -0.03  -0.02     0.09  -0.02  -0.02
    31   1    -0.01   0.00   0.00     0.09   0.00   0.05    -0.25   0.15  -0.09
    32   1     0.00   0.00   0.00     0.08  -0.33  -0.08     0.03  -0.05  -0.09
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02  -0.09  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    35   1    -0.40   0.32  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    36   8    -0.03   0.02  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.03  -0.06   0.08    -0.01  -0.01   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.25  -0.18   0.11    -0.05   0.05   0.15
    39   1     0.01   0.00  -0.01     0.28  -0.10  -0.02    -0.01   0.00  -0.03
    40   1     0.00  -0.01   0.00    -0.20   0.16   0.01     0.34  -0.18  -0.03
                     46                     47                     48
                      A                      A                      A
 Frequencies --    933.0457               973.5951               977.6113
 Red. masses --      2.3460                 1.1393                 1.2337
 Frc consts  --      1.2033                 0.6363                 0.6947
 IR Inten    --      3.8109                 3.2854                 1.0640
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.17   0.00  -0.16     0.00   0.00   0.00     0.05  -0.02  -0.03
     2   6     0.03   0.02   0.07     0.00   0.00   0.00    -0.04  -0.02   0.00
     3   6     0.00   0.09  -0.04     0.00   0.00   0.00    -0.02  -0.06  -0.05
     4   1     0.15   0.02  -0.30     0.00   0.00   0.00    -0.09  -0.09   0.43
     5   1     0.10   0.00  -0.32     0.00   0.00   0.00     0.05   0.20   0.03
     6   1     0.00  -0.23   0.24     0.00   0.00   0.00     0.15   0.29  -0.26
     7   6    -0.06  -0.07   0.01     0.00   0.00   0.00    -0.02   0.04   0.07
     8   1    -0.16  -0.16  -0.06     0.00   0.00   0.00    -0.11  -0.30  -0.16
     9   1    -0.01  -0.01  -0.03     0.00   0.00   0.00     0.35   0.34  -0.04
    10   1    -0.01  -0.03  -0.06     0.00   0.00   0.00     0.04  -0.09  -0.18
    11   6    -0.02  -0.02   0.14     0.00   0.00   0.00    -0.01   0.00   0.02
    12   8    -0.10  -0.03   0.01     0.00   0.00   0.00    -0.02  -0.01   0.00
    13   7    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    14   1    -0.21  -0.12   0.05     0.00   0.00   0.00    -0.06  -0.03   0.02
    15   1    -0.19  -0.11   0.03     0.00   0.00   0.00    -0.05  -0.01   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.10   0.33  -0.23     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00  -0.03   0.41     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.06   0.29  -0.34     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.07  -0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.22   0.38  -0.12     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.02   0.02   0.07     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.08  -0.36  -0.12     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.01   0.15   0.12     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.01  -0.10  -0.18     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.18  -0.17   0.38     0.00   0.00   0.00     0.21   0.25  -0.12
    35   1     0.12  -0.03  -0.20     0.00   0.00   0.00     0.09  -0.04  -0.03
    36   8     0.01   0.06  -0.01     0.00   0.00   0.00     0.00   0.01   0.00
    37   1     0.21   0.27   0.04     0.00   0.00   0.00     0.04   0.06   0.01
    38   1     0.00   0.00   0.00     0.02  -0.01  -0.02     0.00   0.00   0.00
    39   1     0.01   0.00  -0.01    -0.02   0.02  -0.01     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00    -0.05   0.02   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --    994.0271              1004.8340              1010.2073
 Red. masses --      2.0367                 1.4773                 2.1222
 Frc consts  --      1.1857                 0.8788                 1.2760
 IR Inten    --      3.7914                 5.7927                 4.5797
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.12   0.12  -0.02     0.00   0.00   0.00     0.00   0.00   0.02
     2   6     0.10   0.00   0.12     0.00   0.00   0.00    -0.03  -0.03   0.01
     3   6     0.07   0.04  -0.05     0.00   0.00   0.00    -0.03   0.01  -0.03
     4   1    -0.03   0.15  -0.22     0.00   0.00   0.00     0.05  -0.07   0.08
     5   1    -0.09  -0.09   0.17     0.00   0.00   0.00     0.09   0.11  -0.19
     6   1    -0.04   0.09  -0.17     0.00   0.00   0.00     0.06  -0.01   0.05
     7   6    -0.04  -0.11   0.07     0.00   0.00   0.00     0.05   0.01   0.02
     8   1    -0.43  -0.39  -0.19     0.00   0.00   0.00    -0.08   0.02  -0.01
     9   1    -0.02   0.11  -0.14     0.00   0.00   0.00    -0.07   0.01  -0.04
    10   1     0.18   0.22  -0.10     0.00   0.00   0.00     0.12   0.19   0.03
    11   6     0.04  -0.02   0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    12   8     0.04   0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.05  -0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.24   0.13  -0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    15   1    -0.09  -0.18  -0.03     0.00   0.00   0.00     0.02   0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.02  -0.20   0.17     0.08  -0.09   0.02
    18   1     0.00   0.00   0.01    -0.18  -0.06   0.09    -0.15  -0.10   0.26
    19   1     0.00   0.00   0.00    -0.14   0.04   0.03    -0.12   0.03   0.06
    20   6     0.00   0.00   0.00     0.08   0.02  -0.08     0.07  -0.03  -0.01
    21   6     0.00   0.00   0.00    -0.01  -0.07   0.07     0.11  -0.07  -0.02
    22   1     0.00   0.00   0.00     0.16   0.03  -0.11    -0.13   0.14   0.03
    23   6     0.00   0.00   0.00    -0.10   0.01   0.05    -0.01   0.11  -0.02
    24   1    -0.01   0.01   0.00     0.30  -0.21  -0.02    -0.18   0.20   0.01
    25   8     0.00   0.00   0.00     0.01  -0.01   0.01    -0.02   0.03  -0.03
    26   6     0.00   0.00   0.00     0.02   0.03  -0.04    -0.12  -0.04   0.15
    27   1     0.00   0.00   0.00     0.00   0.24  -0.46     0.00   0.21  -0.35
    28   7     0.00   0.00   0.00     0.02  -0.03   0.01    -0.04   0.05  -0.02
    29   6     0.00   0.00   0.00     0.00   0.01   0.01     0.00  -0.05  -0.04
    30   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.06  -0.01  -0.02
    31   1     0.00   0.00   0.00     0.03  -0.02   0.01    -0.15   0.10  -0.06
    32   1     0.00  -0.01   0.00    -0.19   0.56  -0.08     0.02  -0.10   0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.08   0.11   0.00     0.00   0.00   0.00    -0.08  -0.09   0.04
    35   1    -0.22   0.23   0.02     0.00   0.00   0.00     0.01   0.00   0.02
    36   8    -0.01  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.09  -0.12  -0.02     0.00   0.00   0.00    -0.01  -0.01   0.00
    38   1     0.00   0.00   0.01     0.03   0.04  -0.07    -0.31  -0.06   0.31
    39   1     0.00   0.00   0.00    -0.05   0.00   0.03     0.09   0.00  -0.07
    40   1     0.01   0.00   0.00    -0.05   0.00   0.02     0.26  -0.10  -0.04
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1010.2528              1099.5770              1115.4585
 Red. masses --      1.5142                 2.4709                 3.8347
 Frc consts  --      0.9105                 1.7602                 2.8112
 IR Inten    --      3.1986               122.9575                66.2174
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.04    -0.01  -0.01  -0.01     0.26   0.26   0.12
     2   6    -0.05  -0.07   0.03     0.00   0.00   0.00    -0.02   0.10  -0.01
     3   6    -0.07   0.03  -0.08     0.00   0.00   0.00    -0.02  -0.06   0.02
     4   1     0.11  -0.15   0.17     0.00   0.00  -0.01    -0.07  -0.05   0.21
     5   1     0.20   0.27  -0.43     0.00   0.00   0.00     0.01   0.09   0.08
     6   1     0.14  -0.02   0.10     0.00   0.00   0.00     0.04   0.09  -0.06
     7   6     0.11   0.01   0.05     0.00   0.00   0.00    -0.01  -0.04  -0.05
     8   1    -0.20   0.02  -0.03    -0.01  -0.01   0.00     0.00   0.12   0.04
     9   1    -0.17   0.02  -0.10     0.00   0.01   0.00    -0.21  -0.17  -0.03
    10   1     0.30   0.47   0.07     0.01   0.01   0.00    -0.04   0.04   0.08
    11   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.01   0.00
    12   8     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.02   0.01
    13   7     0.00  -0.02   0.00     0.01   0.01   0.00    -0.14  -0.21  -0.05
    14   1     0.01  -0.01  -0.03     0.00   0.00   0.00    -0.16  -0.24  -0.13
    15   1     0.04   0.03  -0.01    -0.01   0.01   0.01    -0.03  -0.11  -0.08
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.02   0.03  -0.01    -0.30   0.15  -0.02    -0.02   0.01   0.00
    18   1     0.05   0.03  -0.08    -0.16  -0.10   0.14    -0.01  -0.01   0.01
    19   1     0.04  -0.01  -0.02    -0.16  -0.08   0.24    -0.01  -0.01   0.02
    20   6    -0.02   0.01   0.00     0.06  -0.02   0.07     0.00   0.00   0.00
    21   6    -0.03   0.02   0.01    -0.05   0.04  -0.08     0.00   0.00  -0.01
    22   1     0.04  -0.04  -0.01    -0.09   0.05   0.02     0.00   0.00   0.00
    23   6     0.00  -0.03   0.01     0.07  -0.02   0.00     0.00   0.00   0.00
    24   1     0.05  -0.06   0.00    -0.08  -0.04  -0.03     0.00   0.00   0.00
    25   8     0.01  -0.01   0.01     0.03  -0.02   0.03     0.00   0.00   0.00
    26   6     0.04   0.01  -0.05    -0.12   0.19  -0.07    -0.01   0.01   0.00
    27   1     0.00  -0.06   0.10    -0.01   0.09  -0.28     0.00   0.01  -0.02
    28   7     0.01  -0.02   0.01     0.12  -0.15   0.05     0.01  -0.01   0.00
    29   6     0.00   0.02   0.01    -0.01  -0.02  -0.01     0.00   0.00   0.00
    30   8    -0.02   0.00   0.01    -0.01   0.01   0.00     0.00   0.00   0.00
    31   1     0.04  -0.03   0.02    -0.01   0.01   0.02     0.00   0.00   0.00
    32   1    -0.01   0.03  -0.01     0.09  -0.27  -0.04     0.00  -0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.20  -0.22   0.08     0.00  -0.01   0.01    -0.25   0.24  -0.31
    35   1     0.00   0.01   0.04    -0.02  -0.01  -0.01     0.38   0.25   0.16
    36   8     0.00  -0.01   0.00     0.00   0.00   0.00    -0.02  -0.06  -0.01
    37   1    -0.02  -0.03   0.00    -0.01   0.00   0.00     0.08   0.06  -0.01
    38   1     0.10   0.02  -0.09    -0.38   0.31  -0.09    -0.02   0.02   0.00
    39   1    -0.03   0.00   0.02    -0.29   0.05   0.06    -0.02   0.00   0.01
    40   1    -0.08   0.03   0.01     0.09  -0.27   0.07     0.01  -0.01   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1149.4760              1155.9944              1168.5683
 Red. masses --      1.6686                 1.5995                 1.4526
 Frc consts  --      1.2990                 1.2593                 1.1687
 IR Inten    --     17.2655                66.9337               164.4222
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02   0.05     0.00   0.00   0.00     0.01   0.05   0.01
     2   6     0.13   0.08  -0.09     0.00  -0.01   0.00     0.02  -0.12   0.02
     3   6    -0.10   0.00   0.06     0.00   0.00   0.00    -0.02   0.03  -0.03
     4   1     0.09  -0.17   0.17     0.00   0.00   0.00     0.06  -0.03  -0.03
     5   1     0.11   0.11  -0.25     0.00   0.00  -0.01     0.06   0.05  -0.17
     6   1     0.07  -0.15   0.31     0.00   0.00   0.00     0.04  -0.02   0.04
     7   6    -0.05  -0.06   0.01     0.00   0.00   0.00    -0.04   0.08  -0.02
     8   1    -0.13  -0.18  -0.07     0.01   0.00   0.00     0.24   0.05   0.03
     9   1    -0.02   0.00  -0.04     0.01   0.00   0.01     0.22   0.07   0.12
    10   1    -0.01  -0.06  -0.09    -0.01  -0.01   0.00    -0.16  -0.25  -0.05
    11   6    -0.03   0.02  -0.06     0.00   0.00   0.00     0.00   0.01   0.00
    12   8     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   7    -0.02  -0.01   0.01    -0.01   0.00   0.00    -0.09  -0.03   0.01
    14   1    -0.01  -0.01  -0.14     0.03   0.02   0.00     0.55   0.37  -0.10
    15   1     0.33   0.26  -0.03     0.01  -0.01  -0.01     0.28  -0.10  -0.09
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.21   0.23  -0.22    -0.02  -0.01   0.01
    18   1     0.00   0.00   0.00    -0.04  -0.06   0.23     0.00   0.00  -0.01
    19   1     0.00   0.00   0.00    -0.06   0.05   0.02     0.00  -0.01   0.00
    20   6     0.00   0.00   0.00     0.02  -0.06   0.05     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.02   0.15  -0.05     0.00  -0.01   0.00
    22   1     0.00   0.00   0.00     0.24  -0.24  -0.03    -0.01   0.01   0.00
    23   6     0.00   0.00   0.00    -0.04  -0.09  -0.01     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.19  -0.05   0.03    -0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.01  -0.01   0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.10   0.02   0.00     0.01   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.13  -0.03     0.00  -0.01   0.00
    28   7     0.00   0.00   0.00    -0.04  -0.01   0.02     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.05   0.03  -0.01     0.01   0.00   0.00
    32   1     0.00   0.00   0.00    -0.06   0.22   0.03     0.00  -0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.34   0.13   0.01     0.01  -0.01   0.01     0.20  -0.19   0.22
    35   1    -0.49   0.06  -0.11     0.01   0.00   0.00     0.13   0.04   0.05
    36   8     0.01   0.00   0.01     0.00   0.00   0.00    -0.01  -0.02   0.00
    37   1    -0.01  -0.02   0.01     0.00   0.00   0.00     0.03   0.03  -0.01
    38   1     0.00   0.00   0.00     0.21  -0.10  -0.02    -0.01   0.01   0.00
    39   1     0.00   0.00   0.00     0.56  -0.29  -0.06    -0.03   0.01   0.01
    40   1     0.00   0.00   0.00     0.24   0.02  -0.02    -0.01   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1191.7393              1201.2803              1221.3559
 Red. masses --      2.4326                 1.3694                 1.2681
 Frc consts  --      2.0356                 1.1643                 1.1146
 IR Inten    --     68.2874                91.8282               208.2009
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03  -0.05  -0.07     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.06   0.07   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.03  -0.03   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.07   0.06   0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.05  -0.03   0.17     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.03   0.05  -0.10     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.04  -0.05   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.13   0.03   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.17  -0.07  -0.08     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.11   0.18   0.07     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.02  -0.02   0.04     0.00   0.00   0.00
    12   8     0.00   0.00   0.00    -0.03   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.06   0.00   0.04     0.00   0.00   0.00
    14   1    -0.01  -0.01   0.00     0.32   0.23  -0.20    -0.01  -0.01   0.00
    15   1    -0.01   0.00   0.00     0.57   0.25  -0.08    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.45   0.26  -0.12     0.00   0.00   0.00     0.06   0.09  -0.07
    18   1    -0.21  -0.10   0.04     0.00   0.00   0.00    -0.04  -0.03   0.08
    19   1    -0.20  -0.16   0.40     0.00   0.00   0.00    -0.04   0.03   0.01
    20   6     0.09   0.02   0.09     0.00   0.00   0.00     0.02  -0.01   0.00
    21   6    -0.12   0.06  -0.15     0.00   0.00   0.00    -0.01   0.05   0.01
    22   1     0.04   0.00  -0.05     0.00   0.00   0.00     0.07  -0.11   0.01
    23   6     0.00  -0.06   0.03     0.00   0.00   0.00    -0.01  -0.02  -0.02
    24   1     0.09  -0.20  -0.03     0.00   0.00   0.00     0.03   0.03   0.01
    25   8    -0.06   0.05  -0.04     0.00   0.00   0.00     0.01   0.00   0.00
    26   6     0.18  -0.10   0.06     0.00   0.00   0.00    -0.04   0.01   0.06
    27   1     0.00   0.03  -0.31     0.00   0.00   0.00     0.02   0.04  -0.01
    28   7    -0.04   0.08  -0.02     0.00   0.00   0.00     0.08  -0.02  -0.06
    29   6     0.00  -0.06   0.03     0.00   0.00   0.00    -0.02  -0.04  -0.01
    30   8     0.03   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    31   1     0.17  -0.10   0.02     0.00   0.00   0.00    -0.10   0.08  -0.03
    32   1    -0.03   0.03  -0.09     0.00   0.00   0.00     0.00   0.02   0.04
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.10   0.13  -0.08     0.00  -0.01   0.00
    35   1    -0.01   0.00   0.00     0.13  -0.33  -0.23     0.00   0.01   0.00
    36   8     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.05   0.08   0.00     0.00   0.00   0.00
    38   1     0.05  -0.11   0.18     0.00   0.00   0.01     0.04  -0.19   0.37
    39   1    -0.15   0.15  -0.08     0.00   0.00   0.01    -0.15   0.02   0.26
    40   1     0.08  -0.04  -0.03    -0.01   0.01   0.00    -0.71   0.37   0.01
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1234.2126              1247.2634              1262.1996
 Red. masses --      1.7459                 1.9689                 1.6995
 Frc consts  --      1.5669                 1.8047                 1.5953
 IR Inten    --     20.3233                40.7973                42.7679
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.04  -0.03  -0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.08   0.10   0.16     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.05  -0.07  -0.08     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.07  -0.13   0.33     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.09   0.28  -0.06     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.22   0.23  -0.17     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00  -0.05  -0.12     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.12   0.24   0.09     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.24  -0.36   0.07     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.15  -0.08   0.18     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.01  -0.04  -0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00    -0.03  -0.02   0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.03  -0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.10   0.10   0.07     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.14  -0.13   0.00    -0.01  -0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.20   0.07   0.21     0.00   0.00   0.00    -0.21  -0.15   0.13
    18   1    -0.08  -0.09   0.31     0.00   0.00   0.00    -0.08  -0.04  -0.01
    19   1    -0.07   0.24  -0.24     0.00   0.00   0.00    -0.07   0.02   0.03
    20   6     0.04  -0.08  -0.07     0.00   0.00   0.00     0.04   0.00  -0.01
    21   6    -0.09   0.06   0.14     0.00   0.00   0.00    -0.11  -0.07   0.01
    22   1     0.05  -0.33   0.15     0.00   0.00   0.00    -0.17   0.09   0.06
    23   6     0.03  -0.02  -0.11     0.00   0.00   0.00     0.06   0.03   0.00
    24   1    -0.17   0.33   0.06     0.00   0.00   0.00    -0.17   0.04  -0.03
    25   8    -0.04   0.02  -0.01     0.00   0.00   0.00     0.07  -0.04   0.02
    26   6     0.02  -0.03   0.01     0.00   0.00   0.00     0.08   0.11  -0.01
    27   1     0.02   0.25  -0.14     0.00   0.00   0.00     0.00   0.07  -0.16
    28   7     0.01   0.01   0.00     0.00   0.00   0.00    -0.06  -0.01   0.00
    29   6     0.03   0.02   0.03     0.00   0.00   0.00    -0.05  -0.01  -0.05
    30   8     0.02  -0.02  -0.01     0.00   0.00   0.00    -0.04   0.03   0.02
    31   1     0.14  -0.09   0.03     0.00   0.00   0.00    -0.26   0.17  -0.06
    32   1     0.11  -0.18   0.21     0.00   0.00   0.00     0.08  -0.22  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.17   0.13   0.20     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.02   0.04     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.04   0.06   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00    -0.18  -0.22  -0.01     0.01   0.01   0.00
    38   1     0.18   0.04  -0.23     0.00   0.00   0.00     0.38  -0.15   0.23
    39   1    -0.14   0.10  -0.04     0.00   0.00   0.00     0.49  -0.28   0.01
    40   1     0.06  -0.08   0.01     0.00   0.00   0.00     0.02   0.21  -0.02
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1271.3877              1278.4041              1283.8375
 Red. masses --      1.8873                 1.7480                 1.2331
 Frc consts  --      1.7974                 1.6832                 1.1975
 IR Inten    --    180.8840               166.1578                13.7904
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.01  -0.01     0.00   0.00   0.00     0.03   0.06  -0.03
     2   6     0.02   0.03   0.06     0.00   0.00   0.00    -0.03  -0.04   0.06
     3   6     0.00  -0.03  -0.03     0.00   0.00   0.00     0.04  -0.03  -0.04
     4   1    -0.04  -0.02   0.11     0.00   0.00   0.00    -0.07   0.05  -0.01
     5   1     0.02   0.09   0.02     0.00   0.00   0.00    -0.02   0.00   0.11
     6   1     0.07   0.10  -0.10     0.00   0.00   0.00     0.02   0.13  -0.20
     7   6     0.00  -0.01  -0.04     0.00   0.00   0.00    -0.01   0.04  -0.01
     8   1     0.05   0.08   0.03     0.00   0.00   0.00     0.08   0.04   0.02
     9   1    -0.06  -0.10   0.03     0.00   0.00   0.00     0.09   0.03   0.06
    10   1    -0.05  -0.03   0.06     0.00   0.00   0.00    -0.06  -0.06   0.01
    11   6     0.00   0.08   0.04     0.00   0.00   0.00    -0.01  -0.01  -0.01
    12   8     0.10   0.05  -0.03     0.00   0.00   0.00    -0.01  -0.01   0.00
    13   7     0.03   0.01  -0.01     0.00   0.00   0.00     0.01  -0.03   0.03
    14   1    -0.09  -0.06   0.02    -0.01  -0.01   0.00    -0.28  -0.24  -0.16
    15   1    -0.04   0.04   0.01     0.00   0.01   0.00     0.31   0.35   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.01   0.00     0.13  -0.16   0.01    -0.01   0.00   0.00
    18   1     0.00   0.00   0.00     0.01   0.01  -0.06     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00    -0.02  -0.04  -0.01     0.00   0.00   0.00
    22   1     0.00   0.01   0.00    -0.09   0.12   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.03   0.02   0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.06  -0.04  -0.02     0.00   0.00   0.00
    25   8    -0.01   0.00   0.00    -0.13   0.07  -0.01     0.00   0.00   0.00
    26   6    -0.01   0.00   0.00    -0.04   0.10  -0.02     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01  -0.04  -0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.03  -0.05   0.06     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.09  -0.04  -0.03     0.00   0.00   0.00
    31   1     0.03  -0.02   0.01     0.65  -0.40   0.19    -0.02   0.01   0.00
    32   1     0.00   0.00   0.00     0.02  -0.07  -0.05     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.10  -0.05   0.19    -0.01  -0.01   0.00    -0.16  -0.30   0.25
    35   1    -0.17  -0.12  -0.13    -0.01   0.01   0.00    -0.48   0.17  -0.16
    36   8    -0.12  -0.13   0.01     0.01   0.01   0.00     0.02   0.02   0.00
    37   1     0.53   0.68   0.02    -0.02  -0.03   0.00    -0.09  -0.12   0.00
    38   1     0.00   0.00   0.00     0.14   0.00   0.04     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.32  -0.23   0.08     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00    -0.14   0.21  -0.02     0.01  -0.01   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1340.4713              1357.2845              1397.2550
 Red. masses --      1.3913                 1.6127                 1.4006
 Frc consts  --      1.4729                 1.7505                 1.6111
 IR Inten    --     13.3611                20.5196                 0.5261
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.11  -0.10   0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.11   0.05  -0.05     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.05  -0.02   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.10   0.09   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.03  -0.06   0.11     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.09   0.02  -0.12     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.04  -0.02   0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.11   0.05   0.01     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.09   0.01  -0.09     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.07   0.07   0.02     0.00   0.00   0.00
    11   6     0.00   0.00   0.00    -0.03  -0.02  -0.07     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.04   0.02  -0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.25   0.22   0.07     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.16  -0.28  -0.03     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.33  -0.12  -0.21     0.00   0.00   0.00    -0.15   0.69  -0.53
    18   1    -0.10  -0.03  -0.07     0.00   0.00   0.00    -0.02   0.03  -0.21
    19   1    -0.04  -0.04   0.11     0.00   0.00   0.00     0.05  -0.05   0.07
    20   6     0.04   0.02   0.02     0.00   0.00   0.00     0.02   0.06   0.03
    21   6    -0.07  -0.03  -0.04     0.00   0.00   0.00     0.03  -0.14   0.09
    22   1    -0.06   0.08   0.02     0.00   0.00   0.00    -0.03  -0.08   0.03
    23   6     0.03   0.03   0.03     0.00   0.00   0.00    -0.02  -0.01  -0.05
    24   1    -0.05  -0.11  -0.05     0.00   0.00   0.00    -0.05   0.18   0.04
    25   8     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.01
    26   6    -0.09  -0.04   0.08     0.00   0.00   0.00    -0.01   0.02   0.00
    27   1     0.01  -0.04  -0.12     0.00   0.00   0.00    -0.01  -0.07  -0.17
    28   7     0.03   0.01  -0.01     0.00   0.00   0.00    -0.01  -0.01   0.00
    29   6     0.04   0.03   0.05     0.00   0.00   0.00     0.00   0.01  -0.01
    30   8     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.17   0.10  -0.06     0.01   0.00   0.00     0.05  -0.03   0.02
    32   1     0.03  -0.13  -0.07     0.00   0.00   0.00    -0.01   0.12   0.12
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.21  -0.09   0.32     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.41   0.48   0.24     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.02   0.02     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.09   0.13   0.03     0.00   0.00   0.00
    38   1     0.57   0.03  -0.55     0.00   0.00   0.00     0.05   0.03  -0.06
    39   1    -0.14   0.08   0.05     0.00   0.00   0.00     0.06  -0.04   0.01
    40   1    -0.09  -0.04   0.01     0.00   0.00   0.00    -0.02   0.04   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1409.1394              1419.9835              1428.7785
 Red. masses --      1.4193                 1.3889                 1.3177
 Frc consts  --      1.6604                 1.6500                 1.5848
 IR Inten    --     32.7398                31.6369                 4.5553
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.03  -0.08    -0.03   0.05   0.01    -0.08  -0.01  -0.04
     2   6    -0.02  -0.08   0.07    -0.09  -0.04  -0.03     0.04   0.08  -0.07
     3   6    -0.01   0.04   0.02     0.02   0.01   0.00     0.00  -0.03  -0.03
     4   1     0.08  -0.01  -0.12    -0.03   0.05   0.00    -0.04  -0.04   0.19
     5   1     0.03  -0.03  -0.13    -0.01  -0.07   0.00    -0.06   0.01   0.16
     6   1    -0.02   0.00   0.03    -0.09  -0.04  -0.02     0.05  -0.06   0.04
     7   6     0.01   0.00  -0.03     0.03  -0.04  -0.03    -0.01  -0.01   0.03
     8   1     0.07   0.09   0.04     0.01   0.18   0.09    -0.03  -0.06  -0.01
     9   1     0.01  -0.06   0.03     0.00  -0.01  -0.06    -0.04   0.06  -0.07
    10   1     0.00   0.06   0.07     0.07   0.17   0.09     0.04  -0.03  -0.12
    11   6     0.00  -0.08  -0.05    -0.01   0.10   0.05     0.00  -0.02   0.00
    12   8     0.01   0.01   0.00     0.00  -0.01  -0.01     0.01   0.00   0.00
    13   7     0.00  -0.02   0.05     0.02  -0.02   0.00     0.00  -0.03   0.03
    14   1    -0.12  -0.11  -0.09    -0.13  -0.11   0.00    -0.10  -0.10  -0.05
    15   1     0.21   0.19   0.02     0.04   0.13   0.02     0.14   0.17   0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.16   0.43  -0.34     0.74   0.24   0.29    -0.01  -0.38   0.37
    35   1     0.08   0.49   0.33     0.14  -0.06   0.00     0.53   0.28   0.39
    36   8    -0.02   0.04   0.02     0.01  -0.04  -0.02     0.00   0.01   0.00
    37   1     0.16   0.25   0.02    -0.17  -0.26  -0.03     0.03   0.06   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1434.0670              1443.0207              1460.0739
 Red. masses --      1.3218                 1.4897                 1.2583
 Frc consts  --      1.6016                 1.8277                 1.5804
 IR Inten    --     22.9745                46.4713                10.5869
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.45   0.03   0.23     0.60  -0.07  -0.30    -0.01  -0.07   0.07
    18   1     0.07   0.03   0.03    -0.09  -0.04  -0.08     0.10  -0.01  -0.30
    19   1     0.10  -0.04  -0.05    -0.07   0.07   0.02     0.12   0.24  -0.24
    20   6    -0.03   0.00   0.00     0.03   0.00   0.01    -0.01  -0.04   0.07
    21   6     0.08  -0.03  -0.04    -0.09   0.02   0.05     0.00   0.03  -0.03
    22   1     0.09   0.02  -0.08    -0.10   0.03   0.04    -0.30   0.33  -0.16
    23   6    -0.02  -0.01   0.01     0.04   0.00   0.00     0.05  -0.10   0.01
    24   1     0.03   0.05   0.04    -0.10  -0.02  -0.02    -0.24   0.33   0.18
    25   8     0.00  -0.01   0.03     0.01  -0.02   0.05     0.00   0.00   0.00
    26   6    -0.09   0.02   0.00     0.00  -0.03  -0.08     0.00  -0.01   0.02
    27   1    -0.02  -0.04   0.01     0.01   0.03  -0.07    -0.08   0.13  -0.27
    28   7     0.03   0.03   0.02     0.01   0.03   0.03     0.00   0.00  -0.01
    29   6    -0.02   0.03  -0.07    -0.05   0.04  -0.11     0.00   0.00   0.00
    30   8     0.01  -0.01   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    31   1     0.17  -0.11   0.07     0.24  -0.15   0.10    -0.03   0.02  -0.01
    32   1    -0.04   0.03  -0.07     0.03   0.00  -0.01    -0.04   0.45  -0.05
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.00  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    35   1    -0.01   0.00   0.00    -0.01  -0.02  -0.02     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.59  -0.36   0.17    -0.01  -0.28   0.38    -0.01   0.04  -0.06
    39   1    -0.20   0.16  -0.02    -0.19   0.15  -0.06    -0.01   0.00   0.02
    40   1     0.09  -0.19   0.03     0.15  -0.19   0.03    -0.05   0.03   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1466.9158              1477.3609              1485.6064
 Red. masses --      1.2716                 1.2632                 1.2352
 Frc consts  --      1.6122                 1.6244                 1.6062
 IR Inten    --     12.6181                11.0562                10.2947
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.01   0.00     0.00   0.00   0.00     0.02  -0.01   0.00
     2   6     0.02   0.04  -0.02     0.00   0.00   0.00     0.00  -0.01   0.02
     3   6    -0.02  -0.05   0.07     0.00   0.00   0.00     0.02   0.05  -0.10
     4   1    -0.03   0.04  -0.31     0.00   0.00   0.00     0.03  -0.07   0.42
     5   1     0.18   0.13  -0.21     0.00   0.00   0.00    -0.26  -0.10   0.36
     6   1     0.03   0.27  -0.21     0.00   0.00   0.00     0.06  -0.36   0.32
     7   6    -0.08  -0.08  -0.01     0.00   0.00   0.00    -0.06  -0.05  -0.02
     8   1     0.31   0.22   0.25     0.00   0.00   0.00     0.22   0.15   0.16
     9   1     0.39   0.24  -0.07     0.00   0.00   0.00     0.31   0.12   0.02
    10   1     0.17   0.43  -0.05     0.00   0.00   0.00     0.09   0.32   0.04
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.02   0.02   0.00     0.00   0.00   0.00     0.04   0.03   0.00
    15   1    -0.01  -0.04  -0.01     0.00   0.00   0.00    -0.02  -0.02   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.13   0.00   0.41     0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.23  -0.29   0.32     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.02   0.04  -0.10     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.24   0.22  -0.09     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.04  -0.07   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.17   0.23   0.12     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.01  -0.01   0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00  -0.01   0.03     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.12  -0.12   0.42     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.00    -0.02   0.03  -0.04     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.07  -0.05   0.03     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.02   0.32   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.10  -0.09   0.03     0.00   0.00   0.00    -0.07   0.04  -0.08
    35   1     0.04   0.01   0.03     0.00   0.00   0.00    -0.11   0.00  -0.04
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.01   0.00     0.00   0.00   0.00     0.01   0.02   0.00
    38   1     0.00   0.00   0.00     0.01   0.07  -0.12     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.04  -0.03   0.02     0.00   0.00   0.00
    40   1     0.00   0.00   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1502.7963              1532.9100              1534.1033
 Red. masses --      2.3439                 1.3706                 1.3610
 Frc consts  --      3.1188                 1.8976                 1.8872
 IR Inten    --    144.2796                41.7468                64.1205
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.02  -0.07  -0.05     0.02  -0.06  -0.04
     2   6     0.00   0.00   0.00     0.01   0.02   0.01     0.01   0.01   0.00
     3   6     0.00   0.00   0.00     0.02  -0.01   0.00    -0.04   0.00   0.00
     4   1     0.00   0.00   0.00    -0.21   0.15   0.10     0.29  -0.21  -0.22
     5   1     0.00   0.00   0.00     0.11   0.09  -0.11    -0.13  -0.03   0.20
     6   1     0.00   0.00   0.00    -0.22  -0.13  -0.03     0.40   0.19   0.10
     7   6     0.00   0.00   0.00    -0.03   0.04  -0.01     0.02  -0.01  -0.02
     8   1     0.00   0.01   0.00     0.24  -0.43  -0.20    -0.37   0.15  -0.02
     9   1     0.00   0.00  -0.01     0.05  -0.35   0.41     0.21   0.12  -0.02
    10   1     0.00   0.00  -0.01     0.08   0.27   0.02    -0.18  -0.09   0.34
    11   6     0.00  -0.01   0.00    -0.01   0.13   0.05    -0.01   0.13   0.05
    12   8     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00  -0.01  -0.01
    13   7     0.00   0.00   0.00    -0.01   0.00   0.01    -0.01   0.00   0.01
    14   1     0.00   0.00   0.01     0.02   0.01  -0.04     0.02   0.01  -0.06
    15   1     0.00   0.01   0.00     0.04  -0.03  -0.01     0.05  -0.05  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.12  -0.02   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.01  -0.03  -0.12     0.00   0.00  -0.01     0.00   0.00  -0.01
    19   1     0.01   0.12  -0.08    -0.01   0.01   0.00    -0.01   0.01   0.00
    20   6     0.01  -0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.28  -0.08  -0.06     0.01   0.00  -0.01     0.01   0.00  -0.01
    23   6    -0.02   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.02  -0.06  -0.02     0.00   0.00   0.00     0.00   0.01   0.00
    25   8     0.03  -0.04   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.03  -0.04   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.02   0.05  -0.11     0.00   0.00   0.01     0.00   0.01   0.01
    28   7    -0.01  -0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.09   0.13  -0.22     0.00   0.00   0.00     0.00   0.00  -0.01
    30   8     0.02  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.34  -0.23   0.15     0.01   0.00   0.00     0.01   0.00   0.00
    32   1    -0.03  -0.20  -0.19     0.00  -0.01  -0.01     0.00  -0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.00   0.01    -0.15   0.02  -0.11    -0.16  -0.02  -0.10
    35   1     0.00  -0.02  -0.01    -0.01   0.22   0.15    -0.02   0.23   0.14
    36   8     0.00   0.00   0.00     0.00  -0.05  -0.02     0.00  -0.05  -0.02
    37   1     0.01   0.01   0.00    -0.10  -0.16  -0.02    -0.10  -0.17  -0.02
    38   1    -0.20   0.37  -0.42    -0.01   0.01  -0.01    -0.01   0.01  -0.01
    39   1     0.14  -0.13   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.17   0.17  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1537.1037              1542.9595              1544.5439
 Red. masses --      1.0650                 1.0746                 1.0511
 Frc consts  --      1.4826                 1.5073                 1.4773
 IR Inten    --      0.6794                 7.7786                 2.1843
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.03   0.02  -0.02     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02   0.01   0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.04   0.00   0.27     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.05  -0.24  -0.28     0.00   0.00   0.00
     6   1     0.01   0.00   0.00    -0.37  -0.04  -0.20     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.01  -0.01  -0.04     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.37   0.06  -0.08     0.00   0.00   0.00
     9   1     0.01   0.00   0.01     0.37   0.02   0.14     0.00   0.00   0.00
    10   1     0.00   0.00   0.01    -0.19   0.06   0.50     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.01  -0.04  -0.02     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.01   0.03   0.01     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.03   0.03     0.00   0.00   0.00    -0.03  -0.06   0.06
    18   1     0.22   0.11   0.25     0.00   0.00   0.00    -0.38  -0.14  -0.06
    19   1     0.34  -0.27  -0.01     0.00   0.00   0.00     0.01   0.20  -0.13
    20   6    -0.03   0.01   0.00     0.00   0.00   0.00     0.02   0.02   0.02
    21   6     0.00   0.02  -0.02     0.00   0.00   0.00     0.01   0.01  -0.02
    22   1    -0.35  -0.21   0.37     0.00   0.00   0.00    -0.30   0.14   0.01
    23   6     0.03   0.02  -0.02     0.00   0.00   0.00    -0.02  -0.01  -0.04
    24   1    -0.11  -0.33  -0.20     0.00   0.00   0.00     0.48  -0.02   0.02
    25   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    26   6     0.00  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.01
    27   1    -0.08  -0.01  -0.26     0.00   0.00   0.00     0.02  -0.34   0.02
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6    -0.01   0.01  -0.02     0.00   0.00   0.00     0.00   0.01  -0.02
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.04  -0.03   0.02     0.00   0.00   0.00     0.04  -0.03   0.01
    32   1     0.03   0.28   0.21     0.00   0.00   0.00     0.10  -0.03   0.54
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.00   0.00    -0.04  -0.08   0.04     0.00   0.00   0.00
    35   1     0.00   0.01   0.01     0.06  -0.05  -0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    37   1     0.00  -0.01   0.00     0.03   0.06   0.01     0.00   0.00   0.00
    38   1    -0.01   0.03  -0.04     0.00   0.00   0.00     0.01   0.01  -0.02
    39   1     0.01  -0.01   0.01     0.00   0.00   0.00     0.02  -0.02   0.02
    40   1    -0.03   0.02   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1553.2202              1556.6243              1558.9449
 Red. masses --      1.0609                 1.2210                 1.0434
 Frc consts  --      1.5080                 1.7431                 1.4940
 IR Inten    --      7.1937                24.7323                22.4477
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.04   0.04     0.00   0.00  -0.01
     2   6     0.00   0.00   0.00    -0.04   0.00  -0.05     0.02  -0.03   0.00
     3   6     0.00   0.00   0.00    -0.02  -0.02   0.00     0.02  -0.04  -0.01
     4   1     0.00   0.00  -0.01     0.03   0.01  -0.30    -0.47   0.37  -0.10
     5   1     0.00   0.00   0.01    -0.04   0.22   0.27     0.19   0.53   0.10
     6   1     0.01   0.00   0.00     0.35   0.06   0.16    -0.03  -0.28   0.21
     7   6     0.00   0.00   0.00     0.00   0.02  -0.03     0.01  -0.01   0.00
     8   1     0.00  -0.01   0.00    -0.03  -0.29  -0.20    -0.22   0.18   0.05
     9   1     0.00  -0.01   0.01     0.21  -0.26   0.37     0.08   0.15  -0.12
    10   1     0.00   0.01   0.01    -0.01   0.26   0.28    -0.11  -0.14   0.13
    11   6     0.00   0.00   0.00     0.00  -0.08  -0.04     0.00   0.01   0.00
    12   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.02  -0.01   0.03    -0.01  -0.01  -0.02
    15   1     0.00   0.00   0.00    -0.03   0.01   0.00     0.02  -0.02   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.09  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.13   0.00   0.37     0.01   0.00  -0.01     0.00   0.00   0.00
    19   1     0.49  -0.21  -0.13    -0.01   0.00   0.00     0.00   0.00   0.00
    20   6    -0.02   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.03   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.21   0.13  -0.23     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.01  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.02   0.23   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.07  -0.41  -0.34     0.00   0.01   0.01     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.02   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.02  -0.17  -0.16     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.17  -0.03   0.13    -0.02   0.01  -0.08
    35   1     0.00   0.00   0.00     0.05  -0.14  -0.06     0.00   0.02   0.02
    36   8     0.00   0.00   0.00     0.00   0.03   0.01     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.06   0.11   0.01     0.00   0.00   0.00
    38   1    -0.05   0.01   0.02     0.01   0.00   0.00     0.00   0.00   0.00
    39   1     0.03  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1565.0631              1706.2680              1712.5989
 Red. masses --      1.0482                 1.0992                 1.0929
 Frc consts  --      1.5127                 1.8854                 1.8886
 IR Inten    --     24.4958               141.2692                67.0254
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.02  -0.01  -0.01     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.01   0.01  -0.04     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.03   0.01     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.02   0.00   0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.03   0.02  -0.01     0.00   0.00   0.00
    12   8     0.00   0.00   0.00    -0.02  -0.01   0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.01  -0.05  -0.04     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.21   0.15   0.66     0.02   0.01   0.06
    15   1     0.00   0.00   0.00    -0.19   0.65   0.12    -0.02   0.06   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.07  -0.03  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.47   0.17   0.07     0.00   0.00   0.00     0.04   0.01  -0.01
    19   1     0.02  -0.25   0.16     0.00   0.00   0.00     0.00  -0.01   0.00
    20   6    -0.02  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.04  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.05   0.24  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.42   0.18   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.00   0.01     0.00   0.00   0.00     0.02   0.00  -0.01
    27   1    -0.04   0.41  -0.08     0.00   0.00   0.00     0.00   0.04   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.06  -0.04
    29   6     0.00   0.01  -0.01     0.00   0.00   0.00     0.02  -0.01  -0.01
    30   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    31   1     0.02  -0.01   0.01     0.00   0.00   0.00     0.01  -0.01   0.00
    32   1     0.07  -0.22   0.30     0.00   0.00   0.00     0.00  -0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.03  -0.01  -0.02     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.02   0.05   0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.02   0.00  -0.02     0.00   0.00   0.00    -0.03   0.02   0.00
    39   1    -0.02   0.02  -0.02    -0.01   0.02  -0.06     0.14  -0.20   0.67
    40   1    -0.01   0.03   0.00     0.01   0.06   0.00    -0.16  -0.67   0.03
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1782.6079              1805.8929              3110.1302
 Red. masses --      8.8970                 9.2637                 1.0425
 Frc consts  --     16.6573                17.7999                 5.9411
 IR Inten    --   1167.7023               528.6197                20.4327
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.02   0.05     0.02  -0.01  -0.02     0.00   0.00   0.00
     2   6    -0.02   0.00  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.02  -0.01   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
     5   1    -0.02  -0.02   0.03     0.01   0.01  -0.01     0.00   0.00   0.00
     6   1     0.02   0.01  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
     7   6     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.04  -0.01  -0.02     0.01   0.00   0.00     0.00   0.00   0.00
    10   1     0.02   0.00  -0.02     0.00   0.00   0.01     0.00   0.00   0.00
    11   6     0.59   0.19  -0.22    -0.20  -0.07   0.07     0.00   0.00   0.00
    12   8    -0.34  -0.11   0.12     0.12   0.04  -0.04     0.00   0.00   0.00
    13   7     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.12  -0.09  -0.21     0.06   0.04   0.10     0.00   0.00   0.00
    15   1     0.03  -0.21  -0.03    -0.05   0.09   0.02     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.00   0.00     0.01   0.00   0.00    -0.08  -0.11  -0.13
    18   1    -0.01   0.00   0.00    -0.01   0.00   0.00     0.14  -0.39   0.01
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.33   0.41   0.52
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.05
    21   6     0.00   0.00   0.00    -0.01   0.00   0.01     0.01   0.01   0.01
    22   1     0.01   0.00   0.00     0.01   0.00  -0.01    -0.08  -0.13  -0.15
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.01
    24   1    -0.01   0.01   0.00    -0.04   0.03   0.01    -0.01  -0.04   0.09
    25   8    -0.02   0.01   0.01    -0.06   0.03   0.01     0.00   0.00   0.00
    26   6    -0.01   0.00   0.02    -0.04   0.00   0.07     0.00   0.00   0.00
    27   1     0.00   0.00  -0.01     0.00   0.00  -0.01    -0.40  -0.01   0.07
    28   7     0.01   0.00   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    29   6     0.18  -0.07  -0.11     0.55  -0.23  -0.30     0.00   0.00   0.00
    30   8    -0.11   0.05   0.06    -0.33   0.14   0.17     0.00   0.00   0.00
    31   1     0.11  -0.07   0.04     0.33  -0.21   0.11     0.00   0.00   0.00
    32   1     0.00  -0.01  -0.01    -0.01   0.00  -0.03     0.16   0.02  -0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.07   0.00   0.08    -0.02   0.00  -0.02     0.00   0.00   0.00
    35   1    -0.12   0.09   0.06     0.04  -0.03  -0.02     0.00   0.00   0.00
    36   8    -0.06  -0.05   0.01     0.02   0.02   0.00     0.00   0.00   0.00
    37   1     0.24   0.33   0.02    -0.08  -0.11  -0.01     0.00   0.00   0.00
    38   1    -0.02   0.01  -0.01     0.01   0.02  -0.03     0.02   0.04   0.02
    39   1     0.01   0.00  -0.04    -0.03   0.04  -0.17     0.00   0.00   0.00
    40   1    -0.03   0.06  -0.01    -0.03   0.25  -0.02     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3111.3057              3113.3249              3117.1077
 Red. masses --      1.0433                 1.0635                 1.0786
 Frc consts  --      5.9503                 6.0736                 6.1748
 IR Inten    --     19.4497                 9.0246                26.0943
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01   0.02   0.02     0.00   0.00   0.00     0.03  -0.05  -0.05
     3   6     0.02   0.01  -0.04     0.00   0.00   0.00     0.00   0.02  -0.01
     4   1    -0.29  -0.38  -0.08     0.00   0.00   0.00    -0.16  -0.20  -0.05
     5   1     0.34  -0.14   0.15     0.00   0.00   0.00     0.18  -0.07   0.08
     6   1    -0.29   0.43   0.45     0.00   0.00   0.00    -0.06   0.09   0.09
     7   6     0.01   0.01   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
     8   1    -0.02  -0.06   0.11     0.00   0.00   0.00     0.01   0.04  -0.07
     9   1     0.03  -0.04  -0.05     0.00   0.00   0.00     0.02  -0.03  -0.03
    10   1    -0.10   0.05  -0.04     0.00   0.00   0.00     0.06  -0.03   0.03
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.26  -0.38  -0.43     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.05   0.06   0.09     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.02   0.03   0.04     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.25   0.38   0.45     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00  -0.04  -0.03     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.02   0.09  -0.19     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.31  -0.05   0.05     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.13  -0.20  -0.19     0.00   0.00   0.00    -0.41   0.59   0.57
    35   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.01   0.02  -0.02
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.06   0.15   0.08     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3120.0004              3122.9195              3139.3357
 Red. masses --      1.0608                 1.0375                 1.0838
 Frc consts  --      6.0840                 5.9618                 6.2934
 IR Inten    --     53.2653                23.3622                 5.7911
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.04   0.06   0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.04   0.02  -0.02     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.05  -0.08  -0.08     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.04   0.03   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.13  -0.30   0.55     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.18  -0.32  -0.33     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.46   0.22  -0.20     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.26   0.38   0.43     0.00   0.00   0.00     0.14   0.19   0.22
    18   1     0.08  -0.20   0.01     0.00   0.00   0.00     0.02  -0.06   0.00
    19   1     0.09   0.11   0.15     0.00   0.00   0.00    -0.01  -0.01   0.00
    20   6     0.00   0.01  -0.02     0.00   0.00   0.00     0.00   0.01   0.00
    21   6    -0.02  -0.03  -0.04     0.00   0.00   0.00    -0.01  -0.02  -0.02
    22   1     0.17   0.26   0.31     0.00   0.00   0.00     0.00   0.01   0.00
    23   6     0.01  -0.03  -0.01     0.00   0.00   0.00     0.01   0.00   0.00
    24   1     0.03   0.09  -0.20     0.00   0.00   0.00     0.00   0.01  -0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.01   0.02   0.01     0.00   0.00   0.00    -0.03  -0.06  -0.03
    27   1    -0.19   0.00   0.03     0.00   0.00   0.00    -0.04   0.00   0.01
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.36  -0.05   0.07     0.00   0.00   0.00    -0.09  -0.01   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.05   0.08   0.08     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.01   0.02  -0.02     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.09  -0.23  -0.13     0.00   0.00   0.00     0.32   0.77   0.42
    39   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3176.0929              3176.5703              3182.4023
 Red. masses --      1.0996                 1.1016                 1.0870
 Frc consts  --      6.5354                 6.5494                 6.4862
 IR Inten    --      7.7193                39.7762                 2.7141
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.04  -0.06
     2   6     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00  -0.08  -0.04    -0.01   0.00   0.00
     4   1     0.00   0.00   0.00     0.43   0.53   0.11     0.05   0.07   0.01
     5   1     0.00   0.00   0.00    -0.18   0.06  -0.10     0.05  -0.02   0.02
     6   1     0.00   0.00   0.00    -0.29   0.40   0.44    -0.01   0.01   0.01
     7   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.01  -0.01   0.02
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.07  -0.13
     9   1     0.00   0.00   0.00     0.03  -0.04  -0.05     0.02  -0.04  -0.04
    10   1     0.00   0.00   0.00     0.05  -0.02   0.02    -0.14   0.06  -0.05
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.10  -0.25   0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    19   1    -0.17  -0.21  -0.27     0.00   0.00   0.00     0.00   0.00  -0.01
    20   6     0.04   0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.16   0.26   0.31     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.06  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.02  -0.05   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.39   0.00   0.08     0.00   0.00   0.00    -0.01   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.62   0.08  -0.13     0.00   0.00   0.00    -0.01   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.06   0.08   0.08    -0.02   0.03   0.02
    35   1     0.00   0.00   0.00     0.02   0.03  -0.04    -0.30  -0.53   0.75
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3182.7076              3188.0315              3190.7738
 Red. masses --      1.0987                 1.1019                 1.1016
 Frc consts  --      6.5570                 6.5983                 6.6081
 IR Inten    --     82.5124                30.4712                41.3477
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01   0.01  -0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.02   0.00   0.01    -0.09   0.01  -0.02
     4   1     0.00   0.00   0.00    -0.07  -0.10  -0.02     0.25   0.34   0.07
     5   1     0.00   0.00   0.00    -0.17   0.07  -0.08     0.71  -0.30   0.34
     6   1     0.00   0.00   0.00    -0.01   0.02   0.02     0.06  -0.11  -0.13
     7   6     0.00   0.00   0.00    -0.03   0.04  -0.07     0.00   0.01  -0.02
     8   1     0.00   0.00   0.00    -0.14  -0.30   0.55    -0.04  -0.09   0.16
     9   1     0.00   0.00   0.00    -0.03   0.06   0.03    -0.04   0.08   0.07
    10   1     0.00   0.00   0.00     0.58  -0.26   0.24     0.13  -0.05   0.05
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.08   0.12   0.14     0.00   0.00   0.00     0.00   0.00   0.00
    18   1    -0.16   0.41  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.21   0.26   0.35     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.04  -0.06  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.12   0.20   0.24     0.00   0.00   0.00     0.00   0.00   0.00
    23   6    -0.05  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.02  -0.04   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.40   0.00  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.47   0.06  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.01   0.01   0.01     0.01  -0.02  -0.02
    35   1     0.00  -0.01   0.01    -0.07  -0.13   0.19     0.01   0.02  -0.02
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3192.8586              3202.7702              3231.3736
 Red. masses --      1.1025                 1.1021                 1.0975
 Frc consts  --      6.6218                 6.6608                 6.7519
 IR Inten    --     46.7093                38.0645                18.2878
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.08   0.03  -0.04     0.00   0.00   0.00
     6   1     0.00   0.00   0.00    -0.03   0.04   0.05     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.06  -0.05  -0.05     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.05  -0.15   0.24     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.30   0.56   0.56     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.34   0.15  -0.16     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.01     0.00   0.00   0.00     0.01   0.02   0.02
    18   1    -0.24   0.68  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.03   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.07  -0.06  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.02  -0.03  -0.03     0.00   0.00   0.00     0.08   0.12   0.12
    23   6     0.01   0.00   0.00     0.00   0.00   0.00     0.02   0.03  -0.08
    24   1     0.00   0.01  -0.02     0.00   0.00   0.00    -0.09  -0.42   0.84
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.67  -0.03   0.13     0.00   0.00   0.00    -0.01   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.07  -0.01   0.01     0.00   0.00   0.00    -0.26  -0.03   0.04
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.05   0.08   0.07     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.01  -0.02   0.03     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3599.9915              3608.9730              3669.9407
 Red. masses --      1.0539                 1.0532                 1.0927
 Frc consts  --      8.0472                 8.0824                 8.6713
 IR Inten    --     40.8285                50.2070                74.0242
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.01  -0.03  -0.05     0.04  -0.05   0.05
    14   1     0.01  -0.02   0.00    -0.34   0.53  -0.05    -0.43   0.65  -0.03
    15   1    -0.01   0.00  -0.02     0.19  -0.12   0.74    -0.13   0.08  -0.60
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.02  -0.05   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00  -0.01
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.36   0.73   0.18     0.01   0.02   0.01     0.01   0.01   0.00
    40   1    -0.07  -0.05  -0.54     0.00   0.00  -0.02     0.00   0.00   0.02
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3670.5489              3875.8183              3886.5336
 Red. masses --      1.0919                 1.0654                 1.0652
 Frc consts  --      8.6678                 9.4297                 9.4798
 IR Inten    --     71.6390               254.0832               233.3088
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.01  -0.06
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.02   0.04   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00  -0.01    -0.29  -0.10   0.95
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00    -0.04   0.03   0.03     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.65  -0.51  -0.56     0.01  -0.01  -0.01
    38   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.24  -0.47  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.08  -0.05  -0.83     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3506.550409093.68095**********
           X            0.99995  -0.00145  -0.00996
           Y            0.00138   0.99998  -0.00660
           Z            0.00997   0.00659   0.99993
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02470     0.00952     0.00827
 Rotational constants (GHZ):           0.51468     0.19846     0.17238
 Zero-point vibrational energy     914903.5 (Joules/Mol)
                                  218.66717 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     39.92    40.03    45.41    50.58    92.36
          (Kelvin)            101.83   119.83   124.37   158.44   194.90
                              207.10   237.81   248.68   272.07   295.42
                              312.68   345.00   359.05   376.16   400.90
                              402.43   410.87   437.91   441.21   526.20
                              528.85   568.46   598.52   664.92   669.07
                              726.15   783.44   803.22   817.03   858.30
                              890.65   907.78   951.62  1018.49  1034.24
                             1101.78  1112.25  1230.79  1273.69  1319.78
                             1342.44  1400.78  1406.56  1430.18  1445.73
                             1453.46  1453.53  1582.04  1604.89  1653.84
                             1663.22  1681.31  1714.64  1728.37  1757.26
                             1775.75  1794.53  1816.02  1829.24  1839.34
                             1847.15  1928.64  1952.83  2010.34  2027.43
                             2043.04  2055.69  2063.30  2076.18  2100.72
                             2110.56  2125.59  2137.45  2162.19  2205.51
                             2207.23  2211.55  2219.97  2222.25  2234.73
                             2239.63  2242.97  2251.77  2454.94  2464.04
                             2564.77  2598.27  4474.78  4476.47  4479.37
                             4484.82  4488.98  4493.18  4516.80  4569.68
                             4570.37  4578.76  4579.20  4586.86  4590.81
                             4593.81  4608.07  4649.22  5179.58  5192.50
                             5280.22  5281.09  5576.43  5591.85
 
 Zero-point correction=                           0.348468 (Hartree/Particle)
 Thermal correction to Energy=                    0.370835
 Thermal correction to Enthalpy=                  0.371779
 Thermal correction to Gibbs Free Energy=         0.294233
 Sum of electronic and zero-point Energies=          -2904.757463
 Sum of electronic and thermal Energies=             -2904.735097
 Sum of electronic and thermal Enthalpies=           -2904.734153
 Sum of electronic and thermal Free Energies=        -2904.811699
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.702             79.828            163.209
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.167
 Vibrational            230.925             73.866             84.369
 Vibration     1          0.593              1.984              5.984
 Vibration     2          0.593              1.984              5.979
 Vibration     3          0.594              1.983              5.729
 Vibration     4          0.594              1.982              5.515
 Vibration     5          0.597              1.971              4.324
 Vibration     6          0.598              1.968              4.132
 Vibration     7          0.600              1.961              3.812
 Vibration     8          0.601              1.959              3.739
 Vibration     9          0.606              1.941              3.267
 Vibration    10          0.613              1.918              2.867
 Vibration    11          0.616              1.909              2.751
 Vibration    12          0.624              1.885              2.488
 Vibration    13          0.626              1.876              2.404
 Vibration    14          0.633              1.855              2.237
 Vibration    15          0.640              1.832              2.085
 Vibration    16          0.646              1.815              1.981
 Vibration    17          0.657              1.780              1.804
 Vibration    18          0.662              1.764              1.734
 Vibration    19          0.669              1.743              1.652
 Vibration    20          0.679              1.713              1.542
 Vibration    21          0.680              1.711              1.535
 Vibration    22          0.683              1.700              1.500
 Vibration    23          0.695              1.665              1.393
 Vibration    24          0.697              1.661              1.380
 Vibration    25          0.739              1.543              1.098
 Vibration    26          0.740              1.539              1.090
 Vibration    27          0.762              1.481              0.981
 Vibration    28          0.779              1.436              0.906
 Vibration    29          0.820              1.334              0.760
 Vibration    30          0.822              1.328              0.752
 Vibration    31          0.860              1.240              0.646
 Vibration    32          0.900              1.152              0.556
 Vibration    33          0.914              1.122              0.527
 Vibration    34          0.924              1.101              0.508
 Vibration    35          0.954              1.039              0.456
 Vibration    36          0.979              0.992              0.418
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.459677-135       -135.337547       -311.626219
 Total V=0       0.883920D+25         24.946413         57.441239
 Vib (Bot)       0.147753-150       -150.830465       -347.299980
 Vib (Bot)    1  0.746313D+01          0.872921          2.009975
 Vib (Bot)    2  0.744225D+01          0.871704          2.007173
 Vib (Bot)    3  0.655879D+01          0.816824          1.880806
 Vib (Bot)    4  0.588743D+01          0.769926          1.772820
 Vib (Bot)    5  0.321526D+01          0.507216          1.167908
 Vib (Bot)    6  0.291384D+01          0.464466          1.069473
 Vib (Bot)    7  0.247136D+01          0.392937          0.904770
 Vib (Bot)    8  0.238005D+01          0.376585          0.867119
 Vib (Bot)    9  0.185988D+01          0.269484          0.620510
 Vib (Bot)   10  0.150288D+01          0.176924          0.407382
 Vib (Bot)   11  0.141111D+01          0.149561          0.344377
 Vib (Bot)   12  0.122110D+01          0.086752          0.199755
 Vib (Bot)   13  0.116485D+01          0.066272          0.152596
 Vib (Bot)   14  0.105873D+01          0.024783          0.057066
 Vib (Bot)   15  0.969110D+00         -0.013627         -0.031377
 Vib (Bot)   16  0.911185D+00         -0.040393         -0.093009
 Vib (Bot)   17  0.817808D+00         -0.087349         -0.201128
 Vib (Bot)   18  0.782246D+00         -0.106657         -0.245586
 Vib (Bot)   19  0.742397D+00         -0.129364         -0.297871
 Vib (Bot)   20  0.690487D+00         -0.160844         -0.370358
 Vib (Bot)   21  0.687487D+00         -0.162736         -0.374713
 Vib (Bot)   22  0.671265D+00         -0.173106         -0.398592
 Vib (Bot)   23  0.623298D+00         -0.205304         -0.472731
 Vib (Bot)   24  0.617820D+00         -0.209138         -0.481559
 Vib (Bot)   25  0.499250D+00         -0.301682         -0.694649
 Vib (Bot)   26  0.496125D+00         -0.304409         -0.700927
 Vib (Bot)   27  0.452727D+00         -0.344163         -0.792465
 Vib (Bot)   28  0.423388D+00         -0.373261         -0.859466
 Vib (Bot)   29  0.367389D+00         -0.434874         -1.001334
 Vib (Bot)   30  0.364234D+00         -0.438619         -1.009958
 Vib (Bot)   31  0.324287D+00         -0.489070         -1.126126
 Vib (Bot)   32  0.289719D+00         -0.538023         -1.238844
 Vib (Bot)   33  0.278873D+00         -0.554593         -1.276997
 Vib (Bot)   34  0.271597D+00         -0.566075         -1.303437
 Vib (Bot)   35  0.251194D+00         -0.599991         -1.381531
 Vib (Bot)   36  0.236481D+00         -0.626203         -1.441886
 Vib (V=0)       0.284116D+10          9.453495         21.767477
 Vib (V=0)    1  0.797986D+01          0.901995          2.076921
 Vib (V=0)    2  0.795903D+01          0.900860          2.074307
 Vib (V=0)    3  0.707782D+01          0.849900          1.956966
 Vib (V=0)    4  0.640863D+01          0.806765          1.857645
 Vib (V=0)    5  0.375391D+01          0.574483          1.322797
 Vib (V=0)    6  0.345643D+01          0.538628          1.240237
 Vib (V=0)    7  0.302144D+01          0.480213          1.105732
 Vib (V=0)    8  0.293200D+01          0.467164          1.075684
 Vib (V=0)    9  0.242591D+01          0.384875          0.886208
 Vib (V=0)   10  0.208387D+01          0.318871          0.734227
 Vib (V=0)   11  0.199707D+01          0.300394          0.691684
 Vib (V=0)   12  0.181950D+01          0.259953          0.598564
 Vib (V=0)   13  0.176763D+01          0.247391          0.569640
 Vib (V=0)   14  0.167085D+01          0.222939          0.513335
 Vib (V=0)   15  0.159049D+01          0.201532          0.464044
 Vib (V=0)   16  0.153936D+01          0.187339          0.431364
 Vib (V=0)   17  0.145855D+01          0.163920          0.377440
 Vib (V=0)   18  0.142839D+01          0.154847          0.356548
 Vib (V=0)   19  0.139507D+01          0.144597          0.332946
 Vib (V=0)   20  0.135251D+01          0.131140          0.301962
 Vib (V=0)   21  0.135008D+01          0.130360          0.300165
 Vib (V=0)   22  0.133702D+01          0.126137          0.290440
 Vib (V=0)   23  0.129906D+01          0.113630          0.261643
 Vib (V=0)   24  0.129480D+01          0.112201          0.258353
 Vib (V=0)   25  0.120658D+01          0.081555          0.187787
 Vib (V=0)   26  0.120437D+01          0.080761          0.185958
 Vib (V=0)   27  0.117451D+01          0.069856          0.160850
 Vib (V=0)   28  0.115518D+01          0.062649          0.144254
 Vib (V=0)   29  0.112046D+01          0.049398          0.113742
 Vib (V=0)   30  0.111860D+01          0.048675          0.112078
 Vib (V=0)   31  0.109595D+01          0.039793          0.091626
 Vib (V=0)   32  0.107787D+01          0.032568          0.074990
 Vib (V=0)   33  0.107251D+01          0.030402          0.070004
 Vib (V=0)   34  0.106900D+01          0.028979          0.066727
 Vib (V=0)   35  0.105955D+01          0.025122          0.057846
 Vib (V=0)   36  0.105310D+01          0.022471          0.051741
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.654056D+07          6.815615         15.693533
 
                                                       Val_SS_Trans_Neu_CuCl_2
                                                             IR Spectrum
 
     33     33333333333333333333         1111111111111111111111111111111111111111111                                                 
     88     66662211111111111111         877755555555554444444443332222222211111100099999887777666555554443333322222222111111        
     87     77003099888773221111         08106555443330876643220954877643209654101109773185761063196540661966008876541087643188763322
     76     10901331832769307310         63365973537433677034909770481274112969500054843755369811978855526586746091007593545063145288
 
     XX     XXXXXXXXXXXXXXXXXXXX         XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX                                  XX X         X             XX   XX X   X          X X  X                                    
     XX                                  XX                         XX   X  X                X  X                                    
     XX                                  XX                              X                                                           
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                         XX                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000998    0.000002666   -0.000002389
      2        6           0.000000301    0.000002478   -0.000003415
      3        6          -0.000000839    0.000001332   -0.000002597
      4        1          -0.000000146    0.000000678   -0.000001742
      5        1          -0.000000923    0.000001376   -0.000003270
      6        1          -0.000001885    0.000000657   -0.000003033
      7        6          -0.000000472    0.000003158   -0.000005581
      8        1           0.000000189    0.000004137   -0.000005983
      9        1          -0.000001651    0.000002420   -0.000005679
     10        1          -0.000000695    0.000003327   -0.000005911
     11        6          -0.000000207    0.000001377   -0.000002411
     12        8          -0.000001603    0.000000620   -0.000001353
     13        7           0.000002565    0.000001787   -0.000001283
     14        1           0.000002288    0.000002808   -0.000000440
     15        1           0.000002479    0.000003152   -0.000001057
     16       29           0.000000371   -0.000001176    0.000000874
     17        1           0.000000991   -0.000003525    0.000005138
     18        1          -0.000001031   -0.000003497    0.000004931
     19        1          -0.000003614   -0.000005032    0.000002730
     20        6          -0.000001761   -0.000004500    0.000004101
     21        6          -0.000000412   -0.000001459    0.000003798
     22        1          -0.000002222   -0.000003139    0.000002001
     23        6          -0.000001071   -0.000002665    0.000002975
     24        1          -0.000000186   -0.000002208    0.000002535
     25        8           0.000001673    0.000001099    0.000001696
     26        6           0.000002247   -0.000001348    0.000003181
     27        1          -0.000001595   -0.000004871    0.000005161
     28        7           0.000000939   -0.000004153   -0.000000247
     29        6          -0.000000258   -0.000000121    0.000003888
     30        8           0.000003276    0.000003552    0.000001360
     31        1           0.000001960   -0.000000099    0.000002995
     32        1          -0.000001063   -0.000003816    0.000004206
     33       17           0.000002281    0.000000395    0.000002246
     34        1           0.000001313    0.000003480   -0.000003247
     35        1           0.000001200    0.000003677   -0.000003272
     36        8          -0.000001171    0.000001208   -0.000003876
     37        1          -0.000002101    0.000000736   -0.000004022
     38        1          -0.000000782    0.000000438   -0.000001054
     39        1           0.000000371   -0.000002832    0.000005667
     40        1           0.000000244   -0.000002113    0.000002376
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000005983 RMS     0.000002693
 Red2BG is reusing G-inverse.
 Leave Link  716 at Thu Aug  5 10:19:59 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
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 YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT
 THEIR WATCHES AND STARTS SHAKING THEM.
 Job cpu time:      15 days 22 hours 57 minutes  2.1 seconds.
 File lengths (MBytes):  RWF=   2875 Int=      0 D2E=      0 Chk=     53 Scr=      2
 Normal termination of Gaussian 09 at Thu Aug  5 10:20:00 2021.
